N-(1-naphthylmethyl)sulfamide

ID: ALA1088203

Cas Number: 877316-45-5

PubChem CID: 11550437

Max Phase: Preclinical

Molecular Formula: C11H12N2O2S

Molecular Weight: 236.30

Molecule Type: Small molecule

Names and Identifiers

Synonyms: N-(1-Naphthylmethyl)Sulfamide | N-(1-naphthylmethyl)sulfamide|CHEMBL1088203|877316-45-5|1-[(sulfamoylamino)methyl]naphthalene|SCHEMBL4270510|BDBM50310429|N-[(naphthalen-1-yl)methyl]aminosulfonamide|EN300-273950|Z923953820

Canonical SMILES:  NS(=O)(=O)NCc1cccc2ccccc12

Standard InChI:  InChI=1S/C11H12N2O2S/c12-16(14,15)13-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,13H,8H2,(H2,12,14,15)

Standard InChI Key:  REWBCXGLJQLNEO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.5685  -19.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577  -19.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647  -20.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5786  -21.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2817  -19.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2802  -20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9957  -21.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7091  -20.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7072  -19.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9917  -19.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9894  -18.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7027  -18.2410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7004  -17.4160    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4137  -17.0015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4833  -16.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8750  -17.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0
  3  4  2  0
  8  9  1  0
  4  6  1  0
  9 10  2  0
  5 10  1  0
  5  6  2  0
 10 11  1  0
  1  2  2  0
 11 12  1  0
  5  1  1  0
 12 13  1  0
  2  3  1  0
 13 14  1  0
  6  7  1  0
 13 15  2  0
 13 16  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1088203

   N-(1-naphthylmethyl)sulfamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 236.30

Molecular Weight (Monoisotopic): 236.0619

AlogP: 1.13

#Rotatable Bonds: 3

Polar Surface Area: 72.19

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.31

CX Basic pKa: ┄

CX LogP: 0.95

CX LogD: 0.95

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.84

Np Likeness Score: -1.20

References

1. Parker MH, Smith-Swintosky VL, McComsey DF, Huang Y, Brenneman D, Klein B, Malatynska E, White HS, Milewski ME, Herb M, Finley MF, Liu Y, Lubin ML, Qin N, Iannucci R, Leclercq L, Cuyckens F, Reitz AB, Maryanoff BE..  (2009)  Novel, broad-spectrum anticonvulsants containing a sulfamide group: advancement of N-((benzo[b]thien-3-yl)methyl)sulfamide (JNJ-26990990) into human clinical studies.,  52  (23): [PMID:19388676] [10.1021/jm801432r]

Source

Source(1):

• Scientific Literature