4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(3-nitrophenyl)benzamide

C21H19N3O6S — CID 1255625

IUPAC4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(3-nitrophenyl)benzamide
SMILESCOc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cccc([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/C21H19N3O6S/c1-23(31(28,29)20-12-10-19(30-2)11-13-20)17-8-6-15(7-9-17)21(25)22-16-4-3-5-18(14-16)24(26)27/h3-14H,1-2H3,(H,22,25)
InChIKeyVKHDISMBXWRTTL-UHFFFAOYSA-N
MW441.47 g/mol
LogP3.68
Rot. Bonds7

About 4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(3-nitrophenyl)benzamide

4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(3-nitrophenyl)benzamide (PubChem CID 1255625) has the molecular formula C21H19N3O6S and a molecular weight of 441.47 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(3-nitrophenyl)benzamide.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(3-nitrophenyl)benzamide
PubChem CID1255625
Molecular FormulaC21H19N3O6S
Molecular Weight441.47 g/mol
Exact Mass441.10
IUPAC Name4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(3-nitrophenyl)benzamide
SMILESCOc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cccc([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/C21H19N3O6S/c1-23(31(28,29)20-12-10-19(30-2)11-13-20)17-8-6-15(7-9-17)21(25)22-16-4-3-5-18(14-16)24(26)27/h3-14H,1-2H3,(H,22,25)
InChIKeyVKHDISMBXWRTTL-UHFFFAOYSA-N
XLogP3.68
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 53.68
H-Bond Donors ≤ 51
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

4-[benzenesulfonyl(methyl)amino]-N-(3-nitrophenyl)benzamide
CID 1320507
4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 1265832
[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 3-nitrobenzoate
CID 71904213
4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-pyridin-3-ylbenzamide
CID 1242126
N-[4-(diethylsulfamoyl)phenyl]-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzamide
CID 2227381
N-(2,6-dimethylphenyl)-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzamide
CID 1260716
N-(4-bromo-3-methylphenyl)-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzamide
CID 1252221
3-[(4-methoxyphenyl)-methylsulfamoyl]-N-[3-(2-methylpropanoylamino)phenyl]benzamide
CID 55609521
N-(4-ethylphenyl)-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzamide
CID 1265486
4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(4-propan-2-ylphenyl)benzamide
CID 1289268
4-[benzenesulfonyl(methyl)amino]-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 43882282
3-[(4-methoxyphenyl)-methylsulfamoyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26087855

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(3-nitrophenyl)benzamide?
The IUPAC name of 4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(3-nitrophenyl)benzamide (CID 1255625) is 4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(3-nitrophenyl)benzamide.
What is the SMILES notation for 4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(3-nitrophenyl)benzamide?
The canonical SMILES for 4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(3-nitrophenyl)benzamide is COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cccc([N+](=O)[O-])c3)cc2)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(3-nitrophenyl)benzamide?
The InChIKey is VKHDISMBXWRTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6S/c1-23(31(28,29)20-12-10-19(30-2)11-13-20)17-8-6-15(7-9-17)21(25)22-16-4-3-5-18(14-16)24(26)27/h3-14H,1-2H3,(H,22,25).
What are the key properties of 4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(3-nitrophenyl)benzamide?
4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(3-nitrophenyl)benzamide has a molecular weight of 441.47 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(3-nitrophenyl)benzamide is sourced from PubChem (CID 1255625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).