N-(benzenesulfonyl)-N-(4-ethylphenyl)-4-methyl-3-nitrobenzamide

C22H20N2O5S — CID 19211337

IUPACN-(benzenesulfonyl)-N-(4-ethylphenyl)-4-methyl-3-nitrobenzamide
SMILESCCc1ccc(N(C(=O)c2ccc(C)c([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H20N2O5S/c1-3-17-10-13-19(14-11-17)23(30(28,29)20-7-5-4-6-8-20)22(25)18-12-9-16(2)21(15-18)24(26)27/h4-15H,3H2,1-2H3
InChIKeyAGYNLZIHQMTDQM-UHFFFAOYSA-N
MW424.48 g/mol
LogP4.50
Rot. Bonds6

About N-(benzenesulfonyl)-N-(4-ethylphenyl)-4-methyl-3-nitrobenzamide

N-(benzenesulfonyl)-N-(4-ethylphenyl)-4-methyl-3-nitrobenzamide (PubChem CID 19211337) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is N-(benzenesulfonyl)-N-(4-ethylphenyl)-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-N-(4-ethylphenyl)-4-methyl-3-nitrobenzamide
PubChem CID19211337
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC NameN-(benzenesulfonyl)-N-(4-ethylphenyl)-4-methyl-3-nitrobenzamide
SMILESCCc1ccc(N(C(=O)c2ccc(C)c([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H20N2O5S/c1-3-17-10-13-19(14-11-17)23(30(28,29)20-7-5-4-6-8-20)22(25)18-12-9-16(2)21(15-18)24(26)27/h4-15H,3H2,1-2H3
InChIKeyAGYNLZIHQMTDQM-UHFFFAOYSA-N
XLogP4.50
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 54.50
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-(benzenesulfonyl)-N-(4-ethylphenyl)-4-nitrobenzamide
CID 19210767
N-(benzenesulfonyl)-N-(4-ethylphenyl)-3-nitrobenzamide
CID 19211368
N-(4-butylphenyl)-4-methyl-N-(4-methylphenyl)sulfonyl-3-nitrobenzamide
CID 19211346
N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonyl-4-methyl-3-nitrobenzamide
CID 19211347
N-(4-chlorophenyl)sulfonyl-N-(4-ethoxyphenyl)-4-methyl-3-nitrobenzamide
CID 19211344
N-(benzenesulfonyl)-4-bromo-N-(4-ethylphenyl)benzamide
CID 19210712
N-(benzenesulfonyl)-4-tert-butyl-N-(4-ethylphenyl)benzamide
CID 19211034
N-(benzenesulfonyl)-N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 19210790
N-(benzenesulfonyl)-N-(4-ethylphenyl)-3,4,5-trimethoxybenzamide
CID 19210874
N-(benzenesulfonyl)-3-nitro-N-phenylbenzamide
CID 19211365
N-(benzenesulfonyl)-4-chloro-N-(2,3-dimethylphenyl)-3-nitrobenzamide
CID 19211254
N-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)-3-methyl-4-nitrobenzamide
CID 19211641

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-N-(4-ethylphenyl)-4-methyl-3-nitrobenzamide?
The IUPAC name of N-(benzenesulfonyl)-N-(4-ethylphenyl)-4-methyl-3-nitrobenzamide (CID 19211337) is N-(benzenesulfonyl)-N-(4-ethylphenyl)-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(benzenesulfonyl)-N-(4-ethylphenyl)-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-(benzenesulfonyl)-N-(4-ethylphenyl)-4-methyl-3-nitrobenzamide is CCc1ccc(N(C(=O)c2ccc(C)c([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-(benzenesulfonyl)-N-(4-ethylphenyl)-4-methyl-3-nitrobenzamide?
The InChIKey is AGYNLZIHQMTDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-3-17-10-13-19(14-11-17)23(30(28,29)20-7-5-4-6-8-20)22(25)18-12-9-16(2)21(15-18)24(26)27/h4-15H,3H2,1-2H3.
What are the key properties of N-(benzenesulfonyl)-N-(4-ethylphenyl)-4-methyl-3-nitrobenzamide?
N-(benzenesulfonyl)-N-(4-ethylphenyl)-4-methyl-3-nitrobenzamide has a molecular weight of 424.48 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-N-(4-ethylphenyl)-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 19211337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).