2-methoxy-N-(4-methylphenyl)-5-(4-nitrobenzoyl)benzenesulfonamide

C21H18N2O6S — CID 1238894

IUPAC2-methoxy-N-(4-methylphenyl)-5-(4-nitrobenzoyl)benzenesulfonamide
SMILESCOc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)Nc1ccc(C)cc1
InChIInChI=1S/C21H18N2O6S/c1-14-3-8-17(9-4-14)22-30(27,28)20-13-16(7-12-19(20)29-2)21(24)15-5-10-18(11-6-15)23(25)26/h3-13,22H,1-2H3
InChIKeyUBFYNLCGEXFZSJ-UHFFFAOYSA-N
MW426.45 g/mol
LogP3.94
Rot. Bonds7

About 2-methoxy-N-(4-methylphenyl)-5-(4-nitrobenzoyl)benzenesulfonamide

2-methoxy-N-(4-methylphenyl)-5-(4-nitrobenzoyl)benzenesulfonamide (PubChem CID 1238894) has the molecular formula C21H18N2O6S and a molecular weight of 426.45 g/mol. Its IUPAC name is 2-methoxy-N-(4-methylphenyl)-5-(4-nitrobenzoyl)benzenesulfonamide.

Molecular Properties

Compound Name2-methoxy-N-(4-methylphenyl)-5-(4-nitrobenzoyl)benzenesulfonamide
PubChem CID1238894
Molecular FormulaC21H18N2O6S
Molecular Weight426.45 g/mol
Exact Mass426.09
IUPAC Name2-methoxy-N-(4-methylphenyl)-5-(4-nitrobenzoyl)benzenesulfonamide
SMILESCOc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)Nc1ccc(C)cc1
InChIInChI=1S/C21H18N2O6S/c1-14-3-8-17(9-4-14)22-30(27,28)20-13-16(7-12-19(20)29-2)21(24)15-5-10-18(11-6-15)23(25)26/h3-13,22H,1-2H3
InChIKeyUBFYNLCGEXFZSJ-UHFFFAOYSA-N
XLogP3.94
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 53.94
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

N-(2-methoxy-5-nitrophenyl)-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 1251026
N-(4-tert-butylphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 8822435
N'-(2-methoxy-5-nitrophenyl)sulfonyl-4-methylbenzohydrazide
CID 8823128
butyl 4-[(2-methoxy-5-nitrophenyl)sulfonylamino]benzoate
CID 8822475
4-methoxy-3-[(2-methyl-5-nitrophenyl)sulfamoyl]benzoate
CID 4088975
4-methoxy-N-[2-[(4-methoxybenzoyl)amino]ethyl]-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 55960480
N-cyclopentyl-4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 9164185
N-(4-butan-2-ylphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 18092817
N-(5-chloro-2-methoxyphenyl)-4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 26582501
5-[[(2-hydroxybenzoyl)amino]carbamoyl]-2-methoxy-N-(4-methylphenyl)benzenesulfonamide
CID 55370417
N-cyclohexyl-4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 46556722
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 2090482

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-(4-methylphenyl)-5-(4-nitrobenzoyl)benzenesulfonamide?
The IUPAC name of 2-methoxy-N-(4-methylphenyl)-5-(4-nitrobenzoyl)benzenesulfonamide (CID 1238894) is 2-methoxy-N-(4-methylphenyl)-5-(4-nitrobenzoyl)benzenesulfonamide.
What is the SMILES notation for 2-methoxy-N-(4-methylphenyl)-5-(4-nitrobenzoyl)benzenesulfonamide?
The canonical SMILES for 2-methoxy-N-(4-methylphenyl)-5-(4-nitrobenzoyl)benzenesulfonamide is COc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-methoxy-N-(4-methylphenyl)-5-(4-nitrobenzoyl)benzenesulfonamide?
The InChIKey is UBFYNLCGEXFZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O6S/c1-14-3-8-17(9-4-14)22-30(27,28)20-13-16(7-12-19(20)29-2)21(24)15-5-10-18(11-6-15)23(25)26/h3-13,22H,1-2H3.
What are the key properties of 2-methoxy-N-(4-methylphenyl)-5-(4-nitrobenzoyl)benzenesulfonamide?
2-methoxy-N-(4-methylphenyl)-5-(4-nitrobenzoyl)benzenesulfonamide has a molecular weight of 426.45 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-(4-methylphenyl)-5-(4-nitrobenzoyl)benzenesulfonamide is sourced from PubChem (CID 1238894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).