N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonyl-4-methyl-3-nitrobenzamide

C24H23ClN2O5S — CID 19211347

IUPACN-(4-butylphenyl)-N-(4-chlorophenyl)sulfonyl-4-methyl-3-nitrobenzamide
SMILESCCCCc1ccc(N(C(=O)c2ccc(C)c([N+](=O)[O-])c2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H23ClN2O5S/c1-3-4-5-18-7-12-21(13-8-18)26(33(31,32)22-14-10-20(25)11-15-22)24(28)19-9-6-17(2)23(16-19)27(29)30/h6-16H,3-5H2,1-2H3
InChIKeyHVFPPHGLSUDLOJ-UHFFFAOYSA-N
MW486.98 g/mol
LogP5.93
Rot. Bonds8

About N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonyl-4-methyl-3-nitrobenzamide

N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonyl-4-methyl-3-nitrobenzamide (PubChem CID 19211347) has the molecular formula C24H23ClN2O5S and a molecular weight of 486.98 g/mol. Its IUPAC name is N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonyl-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-N-(4-chlorophenyl)sulfonyl-4-methyl-3-nitrobenzamide
PubChem CID19211347
Molecular FormulaC24H23ClN2O5S
Molecular Weight486.98 g/mol
Exact Mass486.10
IUPAC NameN-(4-butylphenyl)-N-(4-chlorophenyl)sulfonyl-4-methyl-3-nitrobenzamide
SMILESCCCCc1ccc(N(C(=O)c2ccc(C)c([N+](=O)[O-])c2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H23ClN2O5S/c1-3-4-5-18-7-12-21(13-8-18)26(33(31,32)22-14-10-20(25)11-15-22)24(28)19-9-6-17(2)23(16-19)27(29)30/h6-16H,3-5H2,1-2H3
InChIKeyHVFPPHGLSUDLOJ-UHFFFAOYSA-N
XLogP5.93
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.98
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

N-(4-butylphenyl)-4-methyl-N-(4-methylphenyl)sulfonyl-3-nitrobenzamide
CID 19211346
N-(4-chlorophenyl)sulfonyl-N-(4-ethoxyphenyl)-4-methyl-3-nitrobenzamide
CID 19211344
N-(benzenesulfonyl)-N-(4-ethylphenyl)-4-methyl-3-nitrobenzamide
CID 19211337
N-(4-butylphenyl)-N-(4-methylphenyl)sulfonylbenzamide
CID 19210617
4-tert-butyl-N-(4-butylphenyl)-N-(4-methylphenyl)sulfonylbenzamide
CID 19211041
2-(4-bromo-2,6-dimethylphenoxy)-N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonylacetamide
CID 19218443
N-(4-butylphenyl)-2-chloro-N-(4-methylphenyl)sulfonylbenzamide
CID 19210695
N-(4-butylphenyl)-2-methyl-N-(4-methylphenyl)sulfonylbenzamide
CID 19210939
N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonyl-2-oxochromene-3-carboxamide
CID 19212567
N-(4-chlorophenyl)sulfonyl-N-(4-methoxyphenyl)-4-nitrobenzamide
CID 2907624
N-(4-butylphenyl)-N-(4-methylphenyl)sulfonylpentanamide
CID 19210416
N,N-dibutyl-4-fluoro-3-nitrobenzamide
CID 43244139

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonyl-4-methyl-3-nitrobenzamide?
The IUPAC name of N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonyl-4-methyl-3-nitrobenzamide (CID 19211347) is N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonyl-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonyl-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonyl-4-methyl-3-nitrobenzamide is CCCCc1ccc(N(C(=O)c2ccc(C)c([N+](=O)[O-])c2)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonyl-4-methyl-3-nitrobenzamide?
The InChIKey is HVFPPHGLSUDLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O5S/c1-3-4-5-18-7-12-21(13-8-18)26(33(31,32)22-14-10-20(25)11-15-22)24(28)19-9-6-17(2)23(16-19)27(29)30/h6-16H,3-5H2,1-2H3.
What are the key properties of N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonyl-4-methyl-3-nitrobenzamide?
N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonyl-4-methyl-3-nitrobenzamide has a molecular weight of 486.98 g/mol, XLogP of 5.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonyl-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 19211347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).