N-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)-3-methyl-4-nitrobenzamide

C21H17ClN2O6S — CID 19211641

IUPACN-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)-3-methyl-4-nitrobenzamide
SMILESCOc1ccc(N(C(=O)c2ccc([N+](=O)[O-])c(C)c2)S(=O)(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C21H17ClN2O6S/c1-14-12-15(8-10-19(14)24(26)27)21(25)23(16-9-11-20(30-2)18(22)13-16)31(28,29)17-6-4-3-5-7-17/h3-13H,1-2H3
InChIKeyXXEAJWUGRXLUMR-UHFFFAOYSA-N
MW460.90 g/mol
LogP4.60
Rot. Bonds6

About N-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)-3-methyl-4-nitrobenzamide

N-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)-3-methyl-4-nitrobenzamide (PubChem CID 19211641) has the molecular formula C21H17ClN2O6S and a molecular weight of 460.90 g/mol. Its IUPAC name is N-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)-3-methyl-4-nitrobenzamide
PubChem CID19211641
Molecular FormulaC21H17ClN2O6S
Molecular Weight460.90 g/mol
Exact Mass460.05
IUPAC NameN-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)-3-methyl-4-nitrobenzamide
SMILESCOc1ccc(N(C(=O)c2ccc([N+](=O)[O-])c(C)c2)S(=O)(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C21H17ClN2O6S/c1-14-12-15(8-10-19(14)24(26)27)21(25)23(16-9-11-20(30-2)18(22)13-16)31(28,29)17-6-4-3-5-7-17/h3-13H,1-2H3
InChIKeyXXEAJWUGRXLUMR-UHFFFAOYSA-N
XLogP4.60
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.90
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(3-chloro-4-methoxyphenyl)acetamide
CID 19210283
N-(benzenesulfonyl)-4-chloro-N-(2,3-dimethylphenyl)-3-nitrobenzamide
CID 19211254
N-(benzenesulfonyl)-N-(4-ethylphenyl)-4-methyl-3-nitrobenzamide
CID 19211337
N-(benzenesulfonyl)-N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 19210790
N-(benzenesulfonyl)-N-(4-methoxyphenyl)-3,5-dinitrobenzamide
CID 19210794
N-(3-chloro-4-methoxyphenyl)-N,4-dimethyl-3-nitrobenzenesulfonamide
CID 99628913
N-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)-2-(3-methoxyphenoxy)acetamide
CID 19220173
3-methyl-4-nitro-N-phenylbenzohydrazide
CID 54532028
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-tert-butylacetamide
CID 3111589
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetamide
CID 1372382
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(2,4,6-trimethylphenyl)acetamide
CID 126121226
N-(4-chlorophenyl)sulfonyl-N-(4-ethoxyphenyl)-4-methyl-3-nitrobenzamide
CID 19211344

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)-3-methyl-4-nitrobenzamide?
The IUPAC name of N-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)-3-methyl-4-nitrobenzamide (CID 19211641) is N-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)-3-methyl-4-nitrobenzamide is COc1ccc(N(C(=O)c2ccc([N+](=O)[O-])c(C)c2)S(=O)(=O)c2ccccc2)cc1Cl.
What is the InChIKey of N-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)-3-methyl-4-nitrobenzamide?
The InChIKey is XXEAJWUGRXLUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O6S/c1-14-12-15(8-10-19(14)24(26)27)21(25)23(16-9-11-20(30-2)18(22)13-16)31(28,29)17-6-4-3-5-7-17/h3-13H,1-2H3.
What are the key properties of N-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)-3-methyl-4-nitrobenzamide?
N-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)-3-methyl-4-nitrobenzamide has a molecular weight of 460.90 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 19211641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).