N-[2-(1-butyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]-4-nitrobenzenesulfonamide

C27H28N4O4S2 — CID 4566482

IUPACN-[2-(1-butyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]-4-nitrobenzenesulfonamide
SMILESCCCCn1c(SCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)nc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C27H28N4O4S2/c1-2-3-19-30-26(22-12-8-5-9-13-22)25(21-10-6-4-7-11-21)29-27(30)36-20-18-28-37(34,35)24-16-14-23(15-17-24)31(32)33/h4-17,28H,2-3,18-20H2,1H3
InChIKeyXQRHPOFTKNYRIF-UHFFFAOYSA-N
MW536.68 g/mol
LogP6.00
Rot. Bonds12

About N-[2-(1-butyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]-4-nitrobenzenesulfonamide

N-[2-(1-butyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]-4-nitrobenzenesulfonamide (PubChem CID 4566482) has the molecular formula C27H28N4O4S2 and a molecular weight of 536.68 g/mol. Its IUPAC name is N-[2-(1-butyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1-butyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]-4-nitrobenzenesulfonamide
PubChem CID4566482
Molecular FormulaC27H28N4O4S2
Molecular Weight536.68 g/mol
Exact Mass536.16
IUPAC NameN-[2-(1-butyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]-4-nitrobenzenesulfonamide
SMILESCCCCn1c(SCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)nc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C27H28N4O4S2/c1-2-3-19-30-26(22-12-8-5-9-13-22)25(21-10-6-4-7-11-21)29-27(30)36-20-18-28-37(34,35)24-16-14-23(15-17-24)31(32)33/h4-17,28H,2-3,18-20H2,1H3
InChIKeyXQRHPOFTKNYRIF-UHFFFAOYSA-N
XLogP6.00
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.68
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-[2-(1-butyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]-4-nitrobenzenesulfonamide 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

N-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]-4-methoxybenzenesulfonamide
CID 4566754
N-[3-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylpropyl]naphthalene-2-sulfonamide
CID 42725796
3-chloro-N-[2-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylethyl]-2,2-dimethylpropanamide
CID 3556679
N-[3-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylpropyl]-2-ethylhexanamide
CID 3880800
N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)sulfanylbutyl]-3,5-dinitrobenzamide
CID 45488540
N-[3-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylpropyl]-3-methylbutanamide
CID 4238393
N-butyl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 4294887
2-benzylsulfanyl-4,5-diphenyl-1-propylimidazole
CID 3323531
N-[3-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylpropyl]-3-phenylprop-2-enamide
CID 4683494
N-[3-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylpropyl]-4-fluorobenzamide
CID 5137693
4-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide
CID 4258542
4-nitro-N-(2-phenylethyl)benzenesulfonamide
CID 682201

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-butyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(1-butyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]-4-nitrobenzenesulfonamide (CID 4566482) is N-[2-(1-butyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(1-butyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(1-butyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]-4-nitrobenzenesulfonamide is CCCCn1c(SCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)nc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of N-[2-(1-butyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]-4-nitrobenzenesulfonamide?
The InChIKey is XQRHPOFTKNYRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4S2/c1-2-3-19-30-26(22-12-8-5-9-13-22)25(21-10-6-4-7-11-21)29-27(30)36-20-18-28-37(34,35)24-16-14-23(15-17-24)31(32)33/h4-17,28H,2-3,18-20H2,1H3.
What are the key properties of N-[2-(1-butyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]-4-nitrobenzenesulfonamide?
N-[2-(1-butyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]-4-nitrobenzenesulfonamide has a molecular weight of 536.68 g/mol, XLogP of 6.00, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-butyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 4566482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).