4-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methylamino]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide

C20H28N6O4S — CID 75450299

IUPAC4-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methylamino]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide
SMILESCC1CCC(NS(=O)(=O)c2ccc(NCc3nnc(C4CC4)n3C)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H28N6O4S/c1-13-3-7-15(8-4-13)24-31(29,30)16-9-10-17(18(11-16)26(27)28)21-12-19-22-23-20(25(19)2)14-5-6-14/h9-11,13-15,21,24H,3-8,12H2,1-2H3
InChIKeyCGSDHTLTINSZDA-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.07
Rot. Bonds8

About 4-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methylamino]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide

4-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methylamino]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide (PubChem CID 75450299) has the molecular formula C20H28N6O4S and a molecular weight of 448.55 g/mol. Its IUPAC name is 4-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methylamino]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methylamino]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide
PubChem CID75450299
Molecular FormulaC20H28N6O4S
Molecular Weight448.55 g/mol
Exact Mass448.19
IUPAC Name4-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methylamino]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide
SMILESCC1CCC(NS(=O)(=O)c2ccc(NCc3nnc(C4CC4)n3C)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H28N6O4S/c1-13-3-7-15(8-4-13)24-31(29,30)16-9-10-17(18(11-16)26(27)28)21-12-19-22-23-20(25(19)2)14-5-6-14/h9-11,13-15,21,24H,3-8,12H2,1-2H3
InChIKeyCGSDHTLTINSZDA-UHFFFAOYSA-N
XLogP3.07
TPSA132.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-[(4-methylcyclohexyl)sulfamoyl]-2-nitroanilino]ethyl]acetamide
CID 9184023
4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide
CID 46682350
(3S)-1-[3-[4-[(4-methylcyclohexyl)sulfamoyl]-2-nitroanilino]propyl]piperidine-3-carboxamide
CID 52521120
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroaniline
CID 24590572
4-(azetidin-1-yl)-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide
CID 25343713
N-(4-methylcyclohexyl)-3-nitro-4-(1-oxo-1,4-thiazinan-4-yl)benzenesulfonamide
CID 56539534
4-hydrazinyl-N-(3-methylcyclobutyl)-3-nitrobenzenesulfonamide
CID 113467300
4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide
CID 9311262
N-[(1-methylimidazol-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline
CID 63239117
N-cyclohexyl-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82845956
4-[cyclopropyl(pyridin-2-ylmethyl)amino]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide
CID 55393879
N-[(1,5-dimethylbenzimidazol-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 133480247

Frequently Asked Questions

What is the IUPAC name of 4-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methylamino]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methylamino]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide (CID 75450299) is 4-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methylamino]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methylamino]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methylamino]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide is CC1CCC(NS(=O)(=O)c2ccc(NCc3nnc(C4CC4)n3C)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 4-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methylamino]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide?
The InChIKey is CGSDHTLTINSZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O4S/c1-13-3-7-15(8-4-13)24-31(29,30)16-9-10-17(18(11-16)26(27)28)21-12-19-22-23-20(25(19)2)14-5-6-14/h9-11,13-15,21,24H,3-8,12H2,1-2H3.
What are the key properties of 4-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methylamino]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide?
4-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methylamino]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide has a molecular weight of 448.55 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methylamino]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 75450299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).