N-(4-methylphenyl)-2-(2-nitrophenyl)sulfonylbenzamide

C20H16N2O5S — CID 126183020

IUPACN-(4-methylphenyl)-2-(2-nitrophenyl)sulfonylbenzamide
SMILESCc1ccc(NC(=O)c2ccccc2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H16N2O5S/c1-14-10-12-15(13-11-14)21-20(23)16-6-2-4-8-18(16)28(26,27)19-9-5-3-7-17(19)22(24)25/h2-13H,1H3,(H,21,23)
InChIKeyWJXAUMNBXKLIER-UHFFFAOYSA-N
MW396.42 g/mol
LogP3.99
Rot. Bonds5

About N-(4-methylphenyl)-2-(2-nitrophenyl)sulfonylbenzamide

N-(4-methylphenyl)-2-(2-nitrophenyl)sulfonylbenzamide (PubChem CID 126183020) has the molecular formula C20H16N2O5S and a molecular weight of 396.42 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-(2-nitrophenyl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-2-(2-nitrophenyl)sulfonylbenzamide
PubChem CID126183020
Molecular FormulaC20H16N2O5S
Molecular Weight396.42 g/mol
Exact Mass396.08
IUPAC NameN-(4-methylphenyl)-2-(2-nitrophenyl)sulfonylbenzamide
SMILESCc1ccc(NC(=O)c2ccccc2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H16N2O5S/c1-14-10-12-15(13-11-14)21-20(23)16-6-2-4-8-18(16)28(26,27)19-9-5-3-7-17(19)22(24)25/h2-13H,1H3,(H,21,23)
InChIKeyWJXAUMNBXKLIER-UHFFFAOYSA-N
XLogP3.99
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.99
H-Bond Donors ≤ 51
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

2-methyl-N-(4-methylphenyl)-3-nitrobenzamide
CID 779960
N-(5-chloro-2-methylphenyl)-2-(2-nitrophenyl)sulfonylbenzamide
CID 126188766
2-ethylsulfonyl-N-(4-methylphenyl)benzamide
CID 17414707
2-nitro-N-(4-phenylphenyl)benzamide
CID 3096329
2-[[4-[(4-methylphenyl)diazenyl]phenyl]carbamoyl]benzenesulfonic acid
CID 4144466
N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-2-nitrobenzamide
CID 997658
N-(4-acetamidophenyl)-2-methylsulfonylbenzamide
CID 8701377
N-(4-ethoxyphenyl)-2-[(2-nitrophenyl)sulfonylamino]benzamide
CID 26949935
2-nitro-N-[4-[4-[(2-nitrobenzoyl)amino]phenoxy]phenyl]benzamide
CID 2832157
N-(2-methylsulfonylphenyl)-2-nitrobenzamide
CID 22245129
N-(4-formylphenyl)-2-nitrobenzamide
CID 25179247
2-[(4-methylphenyl)carbamoyl]-4,6-dinitrophenolate
CID 7038048

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-2-(2-nitrophenyl)sulfonylbenzamide?
The IUPAC name of N-(4-methylphenyl)-2-(2-nitrophenyl)sulfonylbenzamide (CID 126183020) is N-(4-methylphenyl)-2-(2-nitrophenyl)sulfonylbenzamide.
What is the SMILES notation for N-(4-methylphenyl)-2-(2-nitrophenyl)sulfonylbenzamide?
The canonical SMILES for N-(4-methylphenyl)-2-(2-nitrophenyl)sulfonylbenzamide is Cc1ccc(NC(=O)c2ccccc2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-(4-methylphenyl)-2-(2-nitrophenyl)sulfonylbenzamide?
The InChIKey is WJXAUMNBXKLIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O5S/c1-14-10-12-15(13-11-14)21-20(23)16-6-2-4-8-18(16)28(26,27)19-9-5-3-7-17(19)22(24)25/h2-13H,1H3,(H,21,23).
What are the key properties of N-(4-methylphenyl)-2-(2-nitrophenyl)sulfonylbenzamide?
N-(4-methylphenyl)-2-(2-nitrophenyl)sulfonylbenzamide has a molecular weight of 396.42 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-2-(2-nitrophenyl)sulfonylbenzamide is sourced from PubChem (CID 126183020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).