4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide

C21H27N5O4S2 — CID 46682350

IUPAC4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide
SMILESCC1CCC(NS(=O)(=O)c2ccc(Sc3nnc(C4CC4)n3C3CC3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C21H27N5O4S2/c1-13-2-6-15(7-3-13)24-32(29,30)17-10-11-19(18(12-17)26(27)28)31-21-23-22-20(14-4-5-14)25(21)16-8-9-16/h10-16,24H,2-9H2,1H3
InChIKeyOVYLPIWFOASQNY-UHFFFAOYSA-N
MW477.61 g/mol
LogP4.41
Rot. Bonds8

About 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide

4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide (PubChem CID 46682350) has the molecular formula C21H27N5O4S2 and a molecular weight of 477.61 g/mol. Its IUPAC name is 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide
PubChem CID46682350
Molecular FormulaC21H27N5O4S2
Molecular Weight477.61 g/mol
Exact Mass477.15
IUPAC Name4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide
SMILESCC1CCC(NS(=O)(=O)c2ccc(Sc3nnc(C4CC4)n3C3CC3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C21H27N5O4S2/c1-13-2-6-15(7-3-13)24-32(29,30)17-10-11-19(18(12-17)26(27)28)31-21-23-22-20(14-4-5-14)25(21)16-8-9-16/h10-16,24H,2-9H2,1H3
InChIKeyOVYLPIWFOASQNY-UHFFFAOYSA-N
XLogP4.41
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 54.41
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide (CID 46682350) is 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide is CC1CCC(NS(=O)(=O)c2ccc(Sc3nnc(C4CC4)n3C3CC3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide?
The InChIKey is OVYLPIWFOASQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4S2/c1-13-2-6-15(7-3-13)24-32(29,30)17-10-11-19(18(12-17)26(27)28)31-21-23-22-20(14-4-5-14)25(21)16-8-9-16/h10-16,24H,2-9H2,1H3.
What are the key properties of 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide?
4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide has a molecular weight of 477.61 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 46682350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).