3-[(4-benzamidophenyl)sulfamoyl]-4-methyl-N-(3-nitrophenyl)benzamide

C27H22N4O6S — CID 2250487

IUPAC3-[(4-benzamidophenyl)sulfamoyl]-4-methyl-N-(3-nitrophenyl)benzamide
SMILESCc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)Nc1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C27H22N4O6S/c1-18-10-11-20(27(33)29-23-8-5-9-24(17-23)31(34)35)16-25(18)38(36,37)30-22-14-12-21(13-15-22)28-26(32)19-6-3-2-4-7-19/h2-17,30H,1H3,(H,28,32)(H,29,33)
InChIKeyHQSXFWJJYWXUPZ-UHFFFAOYSA-N
MW530.56 g/mol
LogP5.21
Rot. Bonds8

About 3-[(4-benzamidophenyl)sulfamoyl]-4-methyl-N-(3-nitrophenyl)benzamide

3-[(4-benzamidophenyl)sulfamoyl]-4-methyl-N-(3-nitrophenyl)benzamide (PubChem CID 2250487) has the molecular formula C27H22N4O6S and a molecular weight of 530.56 g/mol. Its IUPAC name is 3-[(4-benzamidophenyl)sulfamoyl]-4-methyl-N-(3-nitrophenyl)benzamide.

Molecular Properties

Compound Name3-[(4-benzamidophenyl)sulfamoyl]-4-methyl-N-(3-nitrophenyl)benzamide
PubChem CID2250487
Molecular FormulaC27H22N4O6S
Molecular Weight530.56 g/mol
Exact Mass530.13
IUPAC Name3-[(4-benzamidophenyl)sulfamoyl]-4-methyl-N-(3-nitrophenyl)benzamide
SMILESCc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)Nc1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C27H22N4O6S/c1-18-10-11-20(27(33)29-23-8-5-9-24(17-23)31(34)35)16-25(18)38(36,37)30-22-14-12-21(13-15-22)28-26(32)19-6-3-2-4-7-19/h2-17,30H,1H3,(H,28,32)(H,29,33)
InChIKeyHQSXFWJJYWXUPZ-UHFFFAOYSA-N
XLogP5.21
TPSA147.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.56
LogP ≤ 55.21
H-Bond Donors ≤ 53
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'}

Analyze 3-[(4-benzamidophenyl)sulfamoyl]-4-methyl-N-(3-nitrophenyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzamidophenyl)sulfamoyl]-4-methyl-N-(3-nitrophenyl)benzamide?
The IUPAC name of 3-[(4-benzamidophenyl)sulfamoyl]-4-methyl-N-(3-nitrophenyl)benzamide (CID 2250487) is 3-[(4-benzamidophenyl)sulfamoyl]-4-methyl-N-(3-nitrophenyl)benzamide.
What is the SMILES notation for 3-[(4-benzamidophenyl)sulfamoyl]-4-methyl-N-(3-nitrophenyl)benzamide?
The canonical SMILES for 3-[(4-benzamidophenyl)sulfamoyl]-4-methyl-N-(3-nitrophenyl)benzamide is Cc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)Nc1ccc(NC(=O)c2ccccc2)cc1.
What is the InChIKey of 3-[(4-benzamidophenyl)sulfamoyl]-4-methyl-N-(3-nitrophenyl)benzamide?
The InChIKey is HQSXFWJJYWXUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O6S/c1-18-10-11-20(27(33)29-23-8-5-9-24(17-23)31(34)35)16-25(18)38(36,37)30-22-14-12-21(13-15-22)28-26(32)19-6-3-2-4-7-19/h2-17,30H,1H3,(H,28,32)(H,29,33).
What are the key properties of 3-[(4-benzamidophenyl)sulfamoyl]-4-methyl-N-(3-nitrophenyl)benzamide?
3-[(4-benzamidophenyl)sulfamoyl]-4-methyl-N-(3-nitrophenyl)benzamide has a molecular weight of 530.56 g/mol, XLogP of 5.21, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzamidophenyl)sulfamoyl]-4-methyl-N-(3-nitrophenyl)benzamide is sourced from PubChem (CID 2250487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).