4-[1-(cyclohexylmethyl)pyrazol-4-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide

C31H33N5O5S2 — CID 22730263

IUPAC4-[1-(cyclohexylmethyl)pyrazol-4-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)c1ccc(NCCSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(-c2cnn(CC3CCCCC3)c2)cc1
InChIInChI=1S/C31H33N5O5S2/c37-31(25-13-11-24(12-14-25)26-20-33-35(22-26)21-23-7-3-1-4-8-23)34-43(40,41)28-15-16-29(30(19-28)36(38)39)32-17-18-42-27-9-5-2-6-10-27/h2,5-6,9-16,19-20,22-23,32H,1,3-4,7-8,17-18,21H2,(H,34,37)
InChIKeyPXSFWCHIECLBAX-UHFFFAOYSA-N
MW619.77 g/mol
LogP6.36
Rot. Bonds12

About 4-[1-(cyclohexylmethyl)pyrazol-4-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide

4-[1-(cyclohexylmethyl)pyrazol-4-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide (PubChem CID 22730263) has the molecular formula C31H33N5O5S2 and a molecular weight of 619.77 g/mol. Its IUPAC name is 4-[1-(cyclohexylmethyl)pyrazol-4-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide.

Molecular Properties

Compound Name4-[1-(cyclohexylmethyl)pyrazol-4-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
PubChem CID22730263
Molecular FormulaC31H33N5O5S2
Molecular Weight619.77 g/mol
Exact Mass619.19
IUPAC Name4-[1-(cyclohexylmethyl)pyrazol-4-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)c1ccc(NCCSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(-c2cnn(CC3CCCCC3)c2)cc1
InChIInChI=1S/C31H33N5O5S2/c37-31(25-13-11-24(12-14-25)26-20-33-35(22-26)21-23-7-3-1-4-8-23)34-43(40,41)28-15-16-29(30(19-28)36(38)39)32-17-18-42-27-9-5-2-6-10-27/h2,5-6,9-16,19-20,22-23,32H,1,3-4,7-8,17-18,21H2,(H,34,37)
InChIKeyPXSFWCHIECLBAX-UHFFFAOYSA-N
XLogP6.36
TPSA136.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.77
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[1-(cyclohexylmethyl)pyrazol-4-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 22729987
4-[(1S,4R)-2-bicyclo[2.2.1]hept-2-enyl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 21307125
4-(4-acetylpiperazin-1-yl)-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 11649997
4-(2-chloroquinolin-8-yl)-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 22730498
4-[(4-nitrobenzoyl)amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 53234844
4-[(4-chlorobenzoyl)amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 53234768
N-[4-(3-cyclohexylpropylamino)-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide
CID 22730610
N-[4-[2-(4-chlorophenyl)sulfanylethylamino]-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide
CID 22730355
2-fluoro-N-[4-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylcarbamoyl]phenyl]benzamide
CID 53234693
N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-4-(3-phenylpropanoylamino)benzamide
CID 134153984
4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 22730388
N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-4-[4-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]benzamide
CID 67069335

Frequently Asked Questions

What is the IUPAC name of 4-[1-(cyclohexylmethyl)pyrazol-4-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide?
The IUPAC name of 4-[1-(cyclohexylmethyl)pyrazol-4-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide (CID 22730263) is 4-[1-(cyclohexylmethyl)pyrazol-4-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide.
What is the SMILES notation for 4-[1-(cyclohexylmethyl)pyrazol-4-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide?
The canonical SMILES for 4-[1-(cyclohexylmethyl)pyrazol-4-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide is O=C(NS(=O)(=O)c1ccc(NCCSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(-c2cnn(CC3CCCCC3)c2)cc1.
What is the InChIKey of 4-[1-(cyclohexylmethyl)pyrazol-4-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide?
The InChIKey is PXSFWCHIECLBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O5S2/c37-31(25-13-11-24(12-14-25)26-20-33-35(22-26)21-23-7-3-1-4-8-23)34-43(40,41)28-15-16-29(30(19-28)36(38)39)32-17-18-42-27-9-5-2-6-10-27/h2,5-6,9-16,19-20,22-23,32H,1,3-4,7-8,17-18,21H2,(H,34,37).
What are the key properties of 4-[1-(cyclohexylmethyl)pyrazol-4-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide?
4-[1-(cyclohexylmethyl)pyrazol-4-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide has a molecular weight of 619.77 g/mol, XLogP of 6.36, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(cyclohexylmethyl)pyrazol-4-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide is sourced from PubChem (CID 22730263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).