N-Methyl[(5-isobutyl-1-phenyl-1H-pyrazol-3-yl)methyl]benzenesulfonamide

ID: ALA4072057

PubChem CID: 118512823

Max Phase: Preclinical

Molecular Formula: C21H25N3O2S

Molecular Weight: 383.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)Cc1cc(CN(C)S(=O)(=O)c2ccccc2)nn1-c1ccccc1

Standard InChI:  InChI=1S/C21H25N3O2S/c1-17(2)14-20-15-18(22-24(20)19-10-6-4-7-11-19)16-23(3)27(25,26)21-12-8-5-9-13-21/h4-13,15,17H,14,16H2,1-3H3

Standard InChI Key:  VXOVYWHOJKMLTO-UHFFFAOYSA-N

Molfile:  

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   11.7046   -7.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1775   -8.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1764   -9.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8844  -10.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7128   -8.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4221   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1657  -11.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5009  -12.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9396   -9.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7560   -9.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1627   -9.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7470   -8.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9319   -8.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0092   -9.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4072057

   N-Methyl-N-[(5-isobutyl-1-phenyl-1H-pyrazol-3-yl)methyl]benzenesulfonamide

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: 383.52

Molecular Weight (Monoisotopic): 383.1667

AlogP: 3.89

#Rotatable Bonds: 7

Polar Surface Area: 55.20

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.47

CX LogP: 4.37

CX LogD: 4.37

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.62

Np Likeness Score: -1.41

References

1. Hong JR, Choi YJ, Keum G, Nam G..  (2017)  Synthesis and diabetic neuropathic pain-alleviating effects of 2N-(pyrazol-3-yl)methylbenzo[d]isothiazole-1,1-dioxide derivatives.,  25  (17): [PMID:28720324] [10.1016/j.bmc.2017.07.008]

Source

Source(1):

• Scientific Literature