N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-2-nitrobenzamide

C20H17N3O5S — CID 997658

IUPACN-[4-[(2-methylphenyl)sulfamoyl]phenyl]-2-nitrobenzamide
SMILESCc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H17N3O5S/c1-14-6-2-4-8-18(14)22-29(27,28)16-12-10-15(11-13-16)21-20(24)17-7-3-5-9-19(17)23(25)26/h2-13,22H,1H3,(H,21,24)
InChIKeyYSIUQPZMSMGDOM-UHFFFAOYSA-N
MW411.44 g/mol
LogP3.96
Rot. Bonds6

About N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-2-nitrobenzamide

N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-2-nitrobenzamide (PubChem CID 997658) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[(2-methylphenyl)sulfamoyl]phenyl]-2-nitrobenzamide
PubChem CID997658
Molecular FormulaC20H17N3O5S
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC NameN-[4-[(2-methylphenyl)sulfamoyl]phenyl]-2-nitrobenzamide
SMILESCc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H17N3O5S/c1-14-6-2-4-8-18(14)22-29(27,28)16-12-10-15(11-13-16)21-20(24)17-7-3-5-9-19(17)23(25)26/h2-13,22H,1H3,(H,21,24)
InChIKeyYSIUQPZMSMGDOM-UHFFFAOYSA-N
XLogP3.96
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 53.96
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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Related Compounds

1-methyl-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-4-nitropyrazole-5-carboxamide
CID 19579467
N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-2-nitrobenzamide
CID 1324756
N-[4-[(2-ethylphenyl)sulfamoyl]phenyl]-2-methylbenzamide
CID 22306495
4-(benzenesulfonamido)-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]benzamide
CID 17052595
2-methyl-N-[4-(phenylsulfamoyl)phenyl]benzamide
CID 1333349
N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-2-methylbenzamide
CID 4933955
2-methyl-N-[4-[[(2-nitrobenzoyl)amino]carbamoyl]phenyl]benzamide
CID 3393738
N-(4-fluorophenyl)-4-[(2-methylphenyl)sulfamoyl]benzamide
CID 9416298
[2-[(2-nitrobenzoyl)amino]phenyl]carbamic acid
CID 69256902
2-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 5181244
2-nitro-N-(4-phenylphenyl)benzamide
CID 3096329
N-(2-methylphenyl)-2-nitrobenzenesulfonamide
CID 786523

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-2-nitrobenzamide?
The IUPAC name of N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-2-nitrobenzamide (CID 997658) is N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-2-nitrobenzamide.
What is the SMILES notation for N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-2-nitrobenzamide?
The canonical SMILES for N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-2-nitrobenzamide is Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-2-nitrobenzamide?
The InChIKey is YSIUQPZMSMGDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5S/c1-14-6-2-4-8-18(14)22-29(27,28)16-12-10-15(11-13-16)21-20(24)17-7-3-5-9-19(17)23(25)26/h2-13,22H,1H3,(H,21,24).
What are the key properties of N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-2-nitrobenzamide?
N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-2-nitrobenzamide has a molecular weight of 411.44 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-2-nitrobenzamide is sourced from PubChem (CID 997658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).