4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-(2-methoxy-5-nitrophenyl)benzamide

C23H23N3O6S2 — CID 28591624

IUPAC4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-(2-methoxy-5-nitrophenyl)benzamide
SMILESCCN(c1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C23H23N3O6S2/c1-4-25(34(30,31)20-12-10-19(33-3)11-13-20)17-7-5-16(6-8-17)23(27)24-21-15-18(26(28)29)9-14-22(21)32-2/h5-15H,4H2,1-3H3,(H,24,27)
InChIKeyQEOIBWZXPNOZHW-UHFFFAOYSA-N
MW501.59 g/mol
LogP4.79
Rot. Bonds9

About 4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-(2-methoxy-5-nitrophenyl)benzamide

4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-(2-methoxy-5-nitrophenyl)benzamide (PubChem CID 28591624) has the molecular formula C23H23N3O6S2 and a molecular weight of 501.59 g/mol. Its IUPAC name is 4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-(2-methoxy-5-nitrophenyl)benzamide.

Molecular Properties

Compound Name4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-(2-methoxy-5-nitrophenyl)benzamide
PubChem CID28591624
Molecular FormulaC23H23N3O6S2
Molecular Weight501.59 g/mol
Exact Mass501.10
IUPAC Name4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-(2-methoxy-5-nitrophenyl)benzamide
SMILESCCN(c1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C23H23N3O6S2/c1-4-25(34(30,31)20-12-10-19(33-3)11-13-20)17-7-5-16(6-8-17)23(27)24-21-15-18(26(28)29)9-14-22(21)32-2/h5-15H,4H2,1-3H3,(H,24,27)
InChIKeyQEOIBWZXPNOZHW-UHFFFAOYSA-N
XLogP4.79
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[dimethylsulfamoyl(methyl)amino]-N-(2-methoxy-5-nitrophenyl)benzamide
CID 92664189
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide
CID 28591591
4-[ethyl(phenyl)sulfamoyl]-N-(2-methoxyphenyl)benzamide
CID 2084993
methyl 2-(2-methoxy-N-(4-methylsulfanylphenyl)sulfonyl-5-nitroanilino)acetate
CID 100518837
4-methoxy-N-(2-methoxy-5-nitrophenyl)benzamide
CID 871212
N-(2-methoxy-5-nitrophenyl)-4-(methylsulfonylmethyl)benzamide
CID 51160494
N-(2,6-diethylphenyl)-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide
CID 28591623
4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-(3-fluorophenyl)benzamide
CID 28591606
N-[5-[ethyl(phenyl)sulfamoyl]-2-methoxyphenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 16959344
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 1302805
2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 126118203
N-ethyl-4-methylsulfanyl-N-(3-nitrophenyl)benzenesulfonamide
CID 100518669

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-(2-methoxy-5-nitrophenyl)benzamide?
The IUPAC name of 4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-(2-methoxy-5-nitrophenyl)benzamide (CID 28591624) is 4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-(2-methoxy-5-nitrophenyl)benzamide.
What is the SMILES notation for 4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-(2-methoxy-5-nitrophenyl)benzamide?
The canonical SMILES for 4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-(2-methoxy-5-nitrophenyl)benzamide is CCN(c1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of 4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-(2-methoxy-5-nitrophenyl)benzamide?
The InChIKey is QEOIBWZXPNOZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O6S2/c1-4-25(34(30,31)20-12-10-19(33-3)11-13-20)17-7-5-16(6-8-17)23(27)24-21-15-18(26(28)29)9-14-22(21)32-2/h5-15H,4H2,1-3H3,(H,24,27).
What are the key properties of 4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-(2-methoxy-5-nitrophenyl)benzamide?
4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-(2-methoxy-5-nitrophenyl)benzamide has a molecular weight of 501.59 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-(2-methoxy-5-nitrophenyl)benzamide is sourced from PubChem (CID 28591624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).