N-(4-chloro-3-nitrophenyl)-4-hexylbenzenesulfonamide

C18H21ClN2O4S — CID 84552306

IUPACN-(4-chloro-3-nitrophenyl)-4-hexylbenzenesulfonamide
SMILESCCCCCCc1ccc(S(=O)(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H21ClN2O4S/c1-2-3-4-5-6-14-7-10-16(11-8-14)26(24,25)20-15-9-12-17(19)18(13-15)21(22)23/h7-13,20H,2-6H2,1H3
InChIKeyJDFHXIUOJBSGIN-UHFFFAOYSA-N
MW396.90 g/mol
LogP5.17
Rot. Bonds9

About N-(4-chloro-3-nitrophenyl)-4-hexylbenzenesulfonamide

N-(4-chloro-3-nitrophenyl)-4-hexylbenzenesulfonamide (PubChem CID 84552306) has the molecular formula C18H21ClN2O4S and a molecular weight of 396.90 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-4-hexylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-4-hexylbenzenesulfonamide
PubChem CID84552306
Molecular FormulaC18H21ClN2O4S
Molecular Weight396.90 g/mol
Exact Mass396.09
IUPAC NameN-(4-chloro-3-nitrophenyl)-4-hexylbenzenesulfonamide
SMILESCCCCCCc1ccc(S(=O)(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H21ClN2O4S/c1-2-3-4-5-6-14-7-10-16(11-8-14)26(24,25)20-15-9-12-17(19)18(13-15)21(22)23/h7-13,20H,2-6H2,1H3
InChIKeyJDFHXIUOJBSGIN-UHFFFAOYSA-N
XLogP5.17
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.90
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-chloro-3-nitrophenyl)-4-hexylbenzenesulfonamide 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-butyl-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]benzenesulfonamide
CID 17338077
N-(3-chlorophenyl)-4-pentylbenzenesulfonamide
CID 3741817
3,5-dichloro-N-(4-chloro-3-nitrophenyl)benzenesulfonamide
CID 8523386
3-chloro-N-(4-chloro-3-nitrophenyl)benzenesulfonamide
CID 8523374
N-anthracen-2-yl-4-pentylbenzenesulfonamide
CID 3844846
N-(4-anilinophenyl)-4-hexylbenzenesulfonamide
CID 84552335
N-(4-chloro-3-nitrophenyl)-2-ethylbenzenesulfonamide
CID 19887945
N-(4-chloro-3-nitrophenyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 18278938
N-(4-butylphenyl)-4-chloro-3-nitrobenzamide
CID 3453151
N-(4-chloro-3-nitrophenyl)-3-nitrobenzenesulfonamide
CID 19203778
4-chloro-N-(4-chlorophenyl)-3-nitrobenzenesulfonamide
CID 2888137
N-(4-chloro-3-nitrophenyl)propane-2-sulfonamide
CID 62999282

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-4-hexylbenzenesulfonamide?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-4-hexylbenzenesulfonamide (CID 84552306) is N-(4-chloro-3-nitrophenyl)-4-hexylbenzenesulfonamide.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-4-hexylbenzenesulfonamide?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-4-hexylbenzenesulfonamide is CCCCCCc1ccc(S(=O)(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-4-hexylbenzenesulfonamide?
The InChIKey is JDFHXIUOJBSGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O4S/c1-2-3-4-5-6-14-7-10-16(11-8-14)26(24,25)20-15-9-12-17(19)18(13-15)21(22)23/h7-13,20H,2-6H2,1H3.
What are the key properties of N-(4-chloro-3-nitrophenyl)-4-hexylbenzenesulfonamide?
N-(4-chloro-3-nitrophenyl)-4-hexylbenzenesulfonamide has a molecular weight of 396.90 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-nitrophenyl)-4-hexylbenzenesulfonamide is sourced from PubChem (CID 84552306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).