N-(Naphthalen-1-yl)methanesulfonamide

ID: ALA4849223

Cas Number: 53715-52-9

PubChem CID: 706829

Max Phase: Preclinical

Molecular Formula: C11H11NO2S

Molecular Weight: 221.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)Nc1cccc2ccccc12

Standard InChI:  InChI=1S/C11H11NO2S/c1-15(13,14)12-11-8-4-6-9-5-2-3-7-10(9)11/h2-8,12H,1H3

Standard InChI Key:  FSFJVGSCNHVIEZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   12.3652   -1.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7779   -1.8242    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1863   -1.1119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9617   -3.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9606   -4.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6686   -4.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -3.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3754   -3.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3762   -4.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0847   -4.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7930   -4.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7883   -3.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0792   -3.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0748   -2.2399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4902   -2.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  9  2  0
  8  7  2  0
  7  4  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14  2  1  0
  2 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4849223

   N-(naphthalen-1-yl)methanesulfonamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 221.28

Molecular Weight (Monoisotopic): 221.0510

AlogP: 2.21

#Rotatable Bonds: 2

Polar Surface Area: 46.17

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.07

CX Basic pKa: ┄

CX LogP: 1.34

CX LogD: 1.33

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.84

Np Likeness Score: -1.31

References

1. Pallesen JS, Narayanan D, Tran KT, Solbak SMØ, Marseglia G, Sørensen LME, Høj LJ, Munafò F, Carmona RMC, Garcia AD, Desu HL, Brambilla R, Johansen TN, Popowicz GM, Sattler M, Gajhede M, Bach A..  (2021)  Deconstructing Noncovalent Kelch-like ECH-Associated Protein 1 (Keap1) Inhibitors into Fragments to Reconstruct New Potent Compounds.,  64  (8.0): [PMID:33818106] [10.1021/acs.jmedchem.0c02094]

Source

Source(1):

• Scientific Literature