4-methyl-3-[(2-methylphenyl)sulfamoyl]-N-(3-nitrophenyl)benzamide

C21H19N3O5S — CID 1328122

IUPAC4-methyl-3-[(2-methylphenyl)sulfamoyl]-N-(3-nitrophenyl)benzamide
SMILESCc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2cccc([N+](=O)[O-])c2)ccc1C
InChIInChI=1S/C21H19N3O5S/c1-14-6-3-4-9-19(14)23-30(28,29)20-12-16(11-10-15(20)2)21(25)22-17-7-5-8-18(13-17)24(26)27/h3-13,23H,1-2H3,(H,22,25)
InChIKeyYUWCBXJBWVRDOF-UHFFFAOYSA-N
MW425.47 g/mol
LogP4.26
Rot. Bonds6

About 4-methyl-3-[(2-methylphenyl)sulfamoyl]-N-(3-nitrophenyl)benzamide

4-methyl-3-[(2-methylphenyl)sulfamoyl]-N-(3-nitrophenyl)benzamide (PubChem CID 1328122) has the molecular formula C21H19N3O5S and a molecular weight of 425.47 g/mol. Its IUPAC name is 4-methyl-3-[(2-methylphenyl)sulfamoyl]-N-(3-nitrophenyl)benzamide.

Molecular Properties

Compound Name4-methyl-3-[(2-methylphenyl)sulfamoyl]-N-(3-nitrophenyl)benzamide
PubChem CID1328122
Molecular FormulaC21H19N3O5S
Molecular Weight425.47 g/mol
Exact Mass425.10
IUPAC Name4-methyl-3-[(2-methylphenyl)sulfamoyl]-N-(3-nitrophenyl)benzamide
SMILESCc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2cccc([N+](=O)[O-])c2)ccc1C
InChIInChI=1S/C21H19N3O5S/c1-14-6-3-4-9-19(14)23-30(28,29)20-12-16(11-10-15(20)2)21(25)22-17-7-5-8-18(13-17)24(26)27/h3-13,23H,1-2H3,(H,22,25)
InChIKeyYUWCBXJBWVRDOF-UHFFFAOYSA-N
XLogP4.26
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(2-methylphenyl)sulfamoyl]-N-(3-nitrophenyl)benzamide?
The IUPAC name of 4-methyl-3-[(2-methylphenyl)sulfamoyl]-N-(3-nitrophenyl)benzamide (CID 1328122) is 4-methyl-3-[(2-methylphenyl)sulfamoyl]-N-(3-nitrophenyl)benzamide.
What is the SMILES notation for 4-methyl-3-[(2-methylphenyl)sulfamoyl]-N-(3-nitrophenyl)benzamide?
The canonical SMILES for 4-methyl-3-[(2-methylphenyl)sulfamoyl]-N-(3-nitrophenyl)benzamide is Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2cccc([N+](=O)[O-])c2)ccc1C.
What is the InChIKey of 4-methyl-3-[(2-methylphenyl)sulfamoyl]-N-(3-nitrophenyl)benzamide?
The InChIKey is YUWCBXJBWVRDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5S/c1-14-6-3-4-9-19(14)23-30(28,29)20-12-16(11-10-15(20)2)21(25)22-17-7-5-8-18(13-17)24(26)27/h3-13,23H,1-2H3,(H,22,25).
What are the key properties of 4-methyl-3-[(2-methylphenyl)sulfamoyl]-N-(3-nitrophenyl)benzamide?
4-methyl-3-[(2-methylphenyl)sulfamoyl]-N-(3-nitrophenyl)benzamide has a molecular weight of 425.47 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(2-methylphenyl)sulfamoyl]-N-(3-nitrophenyl)benzamide is sourced from PubChem (CID 1328122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).