2,5-dichloro-N-(1H-pyrazol-5-yl)benzenesulfonamide

ID: ALA4539115

PubChem CID: 61394197

Max Phase: Preclinical

Molecular Formula: C9H7Cl2N3O2S

Molecular Weight: 292.15

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=S(=O)(Nc1ccn[nH]1)c1cc(Cl)ccc1Cl

Standard InChI:  InChI=1S/C9H7Cl2N3O2S/c10-6-1-2-7(11)8(5-6)17(15,16)14-9-3-4-12-13-9/h1-5H,(H2,12,13,14)

Standard InChI Key:  WKUNIESDZJKKMN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   37.4298   -2.8602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.8426   -3.5701    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   38.2510   -2.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.5510   -3.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5499   -4.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2579   -5.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9676   -4.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9648   -3.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2561   -3.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1356   -3.9789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.4276   -3.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2537   -2.7526    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   39.2577   -6.0243    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   36.3407   -2.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5412   -2.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1331   -3.2979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.6805   -3.9047    0.0000 N   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  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  4  2  1  0
  2 10  1  0
 10 11  1  0
  9 12  1  0
  6 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 11  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4539115

   2,5-dichloro-N-(1H-pyrazol-5-yl)benzenesulfonamide

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: 292.15

Molecular Weight (Monoisotopic): 290.9636

AlogP: 2.52

#Rotatable Bonds: 3

Polar Surface Area: 74.85

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.17

CX Basic pKa: 3.14

CX LogP: 2.06

CX LogD: 1.28

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.91

Np Likeness Score: -2.49

References

1. Follows B, Fessler S, Baumeister T, Campbell AM, Zablocki MM, Li H, Gotur D, Wang Z, Zheng X, Molz L, Nguyen C, Herbertz T, Wang L, Bair K..  (2019)  Discovery of novel biaryl sulfonamide based Mcl-1 inhibitors.,  29  (16): [PMID:31235261] [10.1016/j.bmcl.2019.06.008]

Source

Source(1):

• Scientific Literature