5-chloro-4-nitrothiophene-2-sulfonamide

ID: ALA1170927

Cas Number: 61714-46-3

PubChem CID: 2735782

Product Number: C335639, Order Now?

Max Phase: Preclinical

Molecular Formula: C4H3ClN2O4S2

Molecular Weight: 242.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1

Standard InChI:  InChI=1S/C4H3ClN2O4S2/c5-4-2(7(8)9)1-3(12-4)13(6,10)11/h1H,(H2,6,10,11)

Standard InChI Key:  CKMLFNQCVNTKHN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -0.6487   -0.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1762   -0.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330    0.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2368    0.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9013    0.4030    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345   -1.0479    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8013   -0.5621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676   -1.5336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6202   -1.7147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2368    1.7147    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2180    0.6568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8013    0.0734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4315    1.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0
  2  3  1  0
  6  8  2  0
  3  4  2  0
  6  9  1  0
  4  5  1  0
  4 10  1  0
  5  1  1  0
  3 11  1  0
  1  2  2  0
 11 12  2  0
  1  6  1  0
 11 13  1  0
M  CHG  2  11   1  13  -1
M  END

Alternative Forms

1. Parent:

   

   ALA1170927

   5-chloro-4-nitrothiophene-2-sulfonamide

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: 242.66

Molecular Weight (Monoisotopic): 241.9223

AlogP: 0.96

#Rotatable Bonds: 2

Polar Surface Area: 103.30

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.75

CX Basic pKa: ┄

CX LogP: 1.24

CX LogD: 1.10

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.62

Np Likeness Score: -1.85

References

1. Caridha D, Kathcart AK, Jirage D, Waters NC..  (2010)  Activity of substituted thiophene sulfonamides against malarial and mammalian cyclin dependent protein kinases.,  20  (13): [PMID:20627564] [10.1016/j.bmcl.2010.05.039]

Source

Source(1):

• Scientific Literature