4-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-phenylbenzenesulfonamide

C23H25N5O4S2 — CID 4603600

IUPAC4-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-phenylbenzenesulfonamide
SMILESC=CCn1c(Sc2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])nnc1C1CCCCC1
InChIInChI=1S/C23H25N5O4S2/c1-2-15-27-22(17-9-5-3-6-10-17)24-25-23(27)33-21-14-13-19(16-20(21)28(29)30)34(31,32)26-18-11-7-4-8-12-18/h2,4,7-8,11-14,16-17,26H,1,3,5-6,9-10,15H2
InChIKeyRCBFFUDLWKSACE-UHFFFAOYSA-N
MW499.62 g/mol
LogP5.37
Rot. Bonds9

About 4-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-phenylbenzenesulfonamide

4-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-phenylbenzenesulfonamide (PubChem CID 4603600) has the molecular formula C23H25N5O4S2 and a molecular weight of 499.62 g/mol. Its IUPAC name is 4-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-phenylbenzenesulfonamide
PubChem CID4603600
Molecular FormulaC23H25N5O4S2
Molecular Weight499.62 g/mol
Exact Mass499.13
IUPAC Name4-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-phenylbenzenesulfonamide
SMILESC=CCn1c(Sc2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])nnc1C1CCCCC1
InChIInChI=1S/C23H25N5O4S2/c1-2-15-27-22(17-9-5-3-6-10-17)24-25-23(27)33-21-14-13-19(16-20(21)28(29)30)34(31,32)26-18-11-7-4-8-12-18/h2,4,7-8,11-14,16-17,26H,1,3,5-6,9-10,15H2
InChIKeyRCBFFUDLWKSACE-UHFFFAOYSA-N
XLogP5.37
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.62
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N,2-diphenylacetamide
CID 24557013
4-(2-hydroxyethylsulfanyl)-3-nitro-N-phenylbenzenesulfonamide
CID 9212797
4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide
CID 46682350
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 16502653
4-methyl-1-[3-nitro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylpiperidine
CID 24653626
N-tert-butyl-4-(1-cyclohexyltetrazol-5-yl)sulfanyl-3-nitrobenzenesulfonamide
CID 24525841
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone
CID 75856525
(2S)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 40701991
4-[methyl(oxan-2-ylmethyl)amino]-3-nitro-N-phenylbenzenesulfonamide
CID 133271804
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 16502791
4-[3-nitro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylmorpholine
CID 24653612
N-cyclohexyl-2-[(5-cyclopentyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17264614

Frequently Asked Questions

What is the IUPAC name of 4-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-phenylbenzenesulfonamide?
The IUPAC name of 4-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-phenylbenzenesulfonamide (CID 4603600) is 4-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-phenylbenzenesulfonamide.
What is the SMILES notation for 4-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-phenylbenzenesulfonamide?
The canonical SMILES for 4-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-phenylbenzenesulfonamide is C=CCn1c(Sc2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])nnc1C1CCCCC1.
What is the InChIKey of 4-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-phenylbenzenesulfonamide?
The InChIKey is RCBFFUDLWKSACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4S2/c1-2-15-27-22(17-9-5-3-6-10-17)24-25-23(27)33-21-14-13-19(16-20(21)28(29)30)34(31,32)26-18-11-7-4-8-12-18/h2,4,7-8,11-14,16-17,26H,1,3,5-6,9-10,15H2.
What are the key properties of 4-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-phenylbenzenesulfonamide?
4-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-phenylbenzenesulfonamide has a molecular weight of 499.62 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-phenylbenzenesulfonamide is sourced from PubChem (CID 4603600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).