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

C25H26N2O5S — CID 19211346

IUPACN-(4-butylphenyl)-4-methyl-N-(4-methylphenyl)sulfonyl-3-nitrobenzamide
SMILESCCCCc1ccc(N(C(=O)c2ccc(C)c([N+](=O)[O-])c2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H26N2O5S/c1-4-5-6-20-10-13-22(14-11-20)26(33(31,32)23-15-7-18(2)8-16-23)25(28)21-12-9-19(3)24(17-21)27(29)30/h7-17H,4-6H2,1-3H3
InChIKeyYKDLNMUSPLDSMC-UHFFFAOYSA-N
MW466.56 g/mol
LogP5.59
Rot. Bonds8

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

N-(4-butylphenyl)-4-methyl-N-(4-methylphenyl)sulfonyl-3-nitrobenzamide (PubChem CID 19211346) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is N-(4-butylphenyl)-4-methyl-N-(4-methylphenyl)sulfonyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-4-methyl-N-(4-methylphenyl)sulfonyl-3-nitrobenzamide
PubChem CID19211346
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC NameN-(4-butylphenyl)-4-methyl-N-(4-methylphenyl)sulfonyl-3-nitrobenzamide
SMILESCCCCc1ccc(N(C(=O)c2ccc(C)c([N+](=O)[O-])c2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H26N2O5S/c1-4-5-6-20-10-13-22(14-11-20)26(33(31,32)23-15-7-18(2)8-16-23)25(28)21-12-9-19(3)24(17-21)27(29)30/h7-17H,4-6H2,1-3H3
InChIKeyYKDLNMUSPLDSMC-UHFFFAOYSA-N
XLogP5.59
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.56
LogP ≤ 55.59
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)-N-(4-chlorophenyl)sulfonyl-4-methyl-3-nitrobenzamide
CID 19211347
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
N-(4-butylphenyl)-2-methyl-N-(4-methylphenyl)sulfonylbenzamide
CID 19210939
N-(4-chlorophenyl)sulfonyl-N-(4-ethoxyphenyl)-4-methyl-3-nitrobenzamide
CID 19211344
N-(4-butylphenyl)-N-(4-methylphenyl)sulfonylpentanamide
CID 19210416
N-(4-butylphenyl)-N-(4-methylphenyl)sulfonylfuran-2-carboxamide
CID 19210446
N-(4-butylphenyl)-2-chloro-N-(4-methylphenyl)sulfonylbenzamide
CID 19210695
N-(4-butylphenyl)-N-(4-methylphenyl)sulfonylthiophene-2-carboxamide
CID 19210471
N-(4-butylphenyl)-N-(4-methylphenyl)sulfonyl-2-(2,3,6-trimethylphenoxy)acetamide
CID 19218406
N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-3-nitrobenzamide
CID 10862483

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-4-methyl-N-(4-methylphenyl)sulfonyl-3-nitrobenzamide?
The IUPAC name of N-(4-butylphenyl)-4-methyl-N-(4-methylphenyl)sulfonyl-3-nitrobenzamide (CID 19211346) is N-(4-butylphenyl)-4-methyl-N-(4-methylphenyl)sulfonyl-3-nitrobenzamide.
What is the SMILES notation for N-(4-butylphenyl)-4-methyl-N-(4-methylphenyl)sulfonyl-3-nitrobenzamide?
The canonical SMILES for N-(4-butylphenyl)-4-methyl-N-(4-methylphenyl)sulfonyl-3-nitrobenzamide is CCCCc1ccc(N(C(=O)c2ccc(C)c([N+](=O)[O-])c2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-(4-butylphenyl)-4-methyl-N-(4-methylphenyl)sulfonyl-3-nitrobenzamide?
The InChIKey is YKDLNMUSPLDSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-4-5-6-20-10-13-22(14-11-20)26(33(31,32)23-15-7-18(2)8-16-23)25(28)21-12-9-19(3)24(17-21)27(29)30/h7-17H,4-6H2,1-3H3.
What are the key properties of N-(4-butylphenyl)-4-methyl-N-(4-methylphenyl)sulfonyl-3-nitrobenzamide?
N-(4-butylphenyl)-4-methyl-N-(4-methylphenyl)sulfonyl-3-nitrobenzamide has a molecular weight of 466.56 g/mol, XLogP of 5.59, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-4-methyl-N-(4-methylphenyl)sulfonyl-3-nitrobenzamide is sourced from PubChem (CID 19211346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).