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

C21H18N2O5S — CID 19210767

IUPACN-(benzenesulfonyl)-N-(4-ethylphenyl)-4-nitrobenzamide
SMILESCCc1ccc(N(C(=O)c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H18N2O5S/c1-2-16-8-12-18(13-9-16)22(29(27,28)20-6-4-3-5-7-20)21(24)17-10-14-19(15-11-17)23(25)26/h3-15H,2H2,1H3
InChIKeyCHWLSLFSMXCSND-UHFFFAOYSA-N
MW410.45 g/mol
LogP4.19
Rot. Bonds6

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

N-(benzenesulfonyl)-N-(4-ethylphenyl)-4-nitrobenzamide (PubChem CID 19210767) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is N-(benzenesulfonyl)-N-(4-ethylphenyl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-N-(4-ethylphenyl)-4-nitrobenzamide
PubChem CID19210767
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC NameN-(benzenesulfonyl)-N-(4-ethylphenyl)-4-nitrobenzamide
SMILESCCc1ccc(N(C(=O)c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H18N2O5S/c1-2-16-8-12-18(13-9-16)22(29(27,28)20-6-4-3-5-7-20)21(24)17-10-14-19(15-11-17)23(25)26/h3-15H,2H2,1H3
InChIKeyCHWLSLFSMXCSND-UHFFFAOYSA-N
XLogP4.19
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 54.19
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)-3-nitrobenzamide
CID 19211368
N-(benzenesulfonyl)-N-(4-ethylphenyl)-4-methyl-3-nitrobenzamide
CID 19211337
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-ethylphenyl)-2-(4-nitrophenoxy)acetamide
CID 19217380
N-(benzenesulfonyl)-N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 19210790
N-(benzenesulfonyl)-3-nitro-N-phenylbenzamide
CID 19211365
ethyl 5-[(4-ethylphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 15998902
N-(benzenesulfonyl)-N-(4-ethoxyphenyl)-3-nitrobenzamide
CID 19211370
N-(benzenesulfonyl)-N-(4-ethylphenyl)-3,4,5-trimethoxybenzamide
CID 19210874
N-(benzenesulfonyl)-N-(4-methoxyphenyl)-3,5-dinitrobenzamide
CID 19210794
N-(4-chlorophenyl)sulfonyl-N-(4-methoxyphenyl)-4-nitrobenzamide
CID 2907624

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-N-(4-ethylphenyl)-4-nitrobenzamide?
The IUPAC name of N-(benzenesulfonyl)-N-(4-ethylphenyl)-4-nitrobenzamide (CID 19210767) is N-(benzenesulfonyl)-N-(4-ethylphenyl)-4-nitrobenzamide.
What is the SMILES notation for N-(benzenesulfonyl)-N-(4-ethylphenyl)-4-nitrobenzamide?
The canonical SMILES for N-(benzenesulfonyl)-N-(4-ethylphenyl)-4-nitrobenzamide is CCc1ccc(N(C(=O)c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-(benzenesulfonyl)-N-(4-ethylphenyl)-4-nitrobenzamide?
The InChIKey is CHWLSLFSMXCSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5S/c1-2-16-8-12-18(13-9-16)22(29(27,28)20-6-4-3-5-7-20)21(24)17-10-14-19(15-11-17)23(25)26/h3-15H,2H2,1H3.
What are the key properties of N-(benzenesulfonyl)-N-(4-ethylphenyl)-4-nitrobenzamide?
N-(benzenesulfonyl)-N-(4-ethylphenyl)-4-nitrobenzamide has a molecular weight of 410.45 g/mol, XLogP of 4.19, 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-nitrobenzamide is sourced from PubChem (CID 19210767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).