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

C21H19N3O6S — CID 16961071

IUPAC4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-[(2-methylphenyl)methyl]benzamide
SMILESCc1ccccc1CNC(=O)c1ccc(NS(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H19N3O6S/c1-14-4-2-3-5-16(14)13-22-21(26)15-6-8-17(9-7-15)23-31(29,30)18-10-11-20(25)19(12-18)24(27)28/h2-12,23,25H,13H2,1H3,(H,22,26)
InChIKeyIHEDLJSSFRKQNG-UHFFFAOYSA-N
MW441.47 g/mol
LogP3.34
Rot. Bonds7

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

4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-[(2-methylphenyl)methyl]benzamide (PubChem CID 16961071) has the molecular formula C21H19N3O6S and a molecular weight of 441.47 g/mol. Its IUPAC name is 4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-[(2-methylphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-[(2-methylphenyl)methyl]benzamide
PubChem CID16961071
Molecular FormulaC21H19N3O6S
Molecular Weight441.47 g/mol
Exact Mass441.10
IUPAC Name4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-[(2-methylphenyl)methyl]benzamide
SMILESCc1ccccc1CNC(=O)c1ccc(NS(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H19N3O6S/c1-14-4-2-3-5-16(14)13-22-21(26)15-6-8-17(9-7-15)23-31(29,30)18-10-11-20(25)19(12-18)24(27)28/h2-12,23,25H,13H2,1H3,(H,22,26)
InChIKeyIHEDLJSSFRKQNG-UHFFFAOYSA-N
XLogP3.34
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 53.34
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'}

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Related Compounds

4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-[2-(2-methoxy-5-methylphenyl)ethyl]benzamide
CID 16961086
N-[2-(4-fluorophenyl)ethyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide
CID 16960874
N-(4-ethylsulfonylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 30180860
N-(2,6-dimethylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 31579190
4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-(1-naphthalen-2-ylethyl)benzamide
CID 16961056
4-hydroxy-3-methyl-N-[(2-methylphenyl)methyl]benzamide
CID 103951655
2-[[4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoyl]amino]benzamide
CID 55439570
N-[3-(2-methoxyethoxy)propyl]-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide
CID 55408015
4-hydroxy-N-[[2-(methoxymethyl)phenyl]methyl]-3-nitrobenzamide
CID 99717489
4-[(4-methyl-3-nitrophenyl)sulfonylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 25342302
4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]-N-[(2-methylphenyl)methyl]benzamide
CID 109060619
N-(4-butan-2-ylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 43001005

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-[(2-methylphenyl)methyl]benzamide?
The IUPAC name of 4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-[(2-methylphenyl)methyl]benzamide (CID 16961071) is 4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-[(2-methylphenyl)methyl]benzamide.
What is the SMILES notation for 4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-[(2-methylphenyl)methyl]benzamide?
The canonical SMILES for 4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-[(2-methylphenyl)methyl]benzamide is Cc1ccccc1CNC(=O)c1ccc(NS(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-[(2-methylphenyl)methyl]benzamide?
The InChIKey is IHEDLJSSFRKQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6S/c1-14-4-2-3-5-16(14)13-22-21(26)15-6-8-17(9-7-15)23-31(29,30)18-10-11-20(25)19(12-18)24(27)28/h2-12,23,25H,13H2,1H3,(H,22,26).
What are the key properties of 4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-[(2-methylphenyl)methyl]benzamide?
4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-[(2-methylphenyl)methyl]benzamide has a molecular weight of 441.47 g/mol, XLogP of 3.34, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-[(2-methylphenyl)methyl]benzamide is sourced from PubChem (CID 16961071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).