SID49736166

ID: ALA1586267

PubChem CID: 4253422

Max Phase: Preclinical

Molecular Formula: C14H14BrNO4S

Molecular Weight: 372.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCS(=O)(=O)c1ccc(Br)cc1)NCc1ccco1

Standard InChI:  InChI=1S/C14H14BrNO4S/c15-11-3-5-13(6-4-11)21(18,19)9-7-14(17)16-10-12-2-1-8-20-12/h1-6,8H,7,9-10H2,(H,16,17)

Standard InChI Key:  SYXJJFGYUDWBDT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -5.9027    3.4370    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0448    1.7870    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4573    1.0726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6323    2.5015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9957    1.4515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9014    0.5495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1869    1.7870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7593    2.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3303    1.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4737    1.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7593    3.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1882    3.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1882    2.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4737    3.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6158    1.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9014    1.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2420    1.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276    1.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3283    2.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5477    2.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1352    2.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0
  2  3  2  0
  2  4  2  0
  2  8  1  0
  2  9  1  0
  5 17  1  0
  5 20  1  0
  6 16  2  0
  7 16  1  0
  7 18  1  0
  8 10  2  0
  8 11  1  0
  9 15  1  0
 10 13  1  0
 11 14  2  0
 12 13  2  0
 12 14  1  0
 15 16  1  0
 17 18  1  0
 17 19  2  0
 19 21  1  0
 20 21  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1586267

   3-(4-bromophenyl)sulfonyl-N-(furan-2-ylmethyl)propanamide

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: 372.24

Molecular Weight (Monoisotopic): 370.9827

AlogP: 2.52

#Rotatable Bonds: 6

Polar Surface Area: 76.38

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.40

CX Basic pKa: ┄

CX LogP: 1.65

CX LogD: 1.65

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.85

Np Likeness Score: -2.04

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays