4-butyl-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]benzenesulfonamide

C17H18ClN3O4S — CID 17338077

IUPAC4-butyl-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]benzenesulfonamide
SMILESCCCCc1ccc(S(=O)(=O)N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H18ClN3O4S/c1-2-3-4-13-5-8-15(9-6-13)26(24,25)20-19-12-14-7-10-16(18)17(11-14)21(22)23/h5-12,20H,2-4H2,1H3/b19-12+
InChIKeyKHDMNRNWOVKWTB-XDHOZWIPSA-N
MW395.87 g/mol
LogP3.90
Rot. Bonds8

About 4-butyl-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]benzenesulfonamide

4-butyl-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]benzenesulfonamide (PubChem CID 17338077) has the molecular formula C17H18ClN3O4S and a molecular weight of 395.87 g/mol. Its IUPAC name is 4-butyl-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-butyl-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]benzenesulfonamide
PubChem CID17338077
Molecular FormulaC17H18ClN3O4S
Molecular Weight395.87 g/mol
Exact Mass395.07
IUPAC Name4-butyl-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]benzenesulfonamide
SMILESCCCCc1ccc(S(=O)(=O)N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H18ClN3O4S/c1-2-3-4-13-5-8-15(9-6-13)26(24,25)20-19-12-14-7-10-16(18)17(11-14)21(22)23/h5-12,20H,2-4H2,1H3/b19-12+
InChIKeyKHDMNRNWOVKWTB-XDHOZWIPSA-N
XLogP3.90
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

N-(4-chloro-3-nitrophenyl)-4-hexylbenzenesulfonamide
CID 84552306
N-[(E)-(3-butylphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 170774954
N-(4-butylphenyl)-4-chloro-3-nitrobenzamide
CID 3453151
N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 135783691
N-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-methylbenzenesulfonamide
CID 3426936
1-(4-butoxyphenyl)-3-[(4-chloro-3-nitrophenyl)methylideneamino]urea
CID 19169360
N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2-methylaniline
CID 9014699
4-fluoro-N-[(E)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]benzenesulfonamide
CID 110516374
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]aniline
CID 13399292
4-bromo-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]benzenesulfonamide
CID 5434258
3-chloro-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-4-methylaniline
CID 18269387
methyl N-[(4-chloro-3-nitrophenyl)methylideneamino]carbamate
CID 909430

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]benzenesulfonamide?
The IUPAC name of 4-butyl-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]benzenesulfonamide (CID 17338077) is 4-butyl-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-butyl-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]benzenesulfonamide?
The canonical SMILES for 4-butyl-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]benzenesulfonamide is CCCCc1ccc(S(=O)(=O)N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-butyl-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]benzenesulfonamide?
The InChIKey is KHDMNRNWOVKWTB-XDHOZWIPSA-N. The full InChI is InChI=1S/C17H18ClN3O4S/c1-2-3-4-13-5-8-15(9-6-13)26(24,25)20-19-12-14-7-10-16(18)17(11-14)21(22)23/h5-12,20H,2-4H2,1H3/b19-12+.
What are the key properties of 4-butyl-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]benzenesulfonamide?
4-butyl-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]benzenesulfonamide has a molecular weight of 395.87 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 17338077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).