N-(2-methylphenyl)-2-nitrobenzenesulfonamide

C13H12N2O4S — CID 786523

IUPACN-(2-methylphenyl)-2-nitrobenzenesulfonamide
SMILESCc1ccccc1NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H12N2O4S/c1-10-6-2-3-7-11(10)14-20(18,19)13-9-5-4-8-12(13)15(16)17/h2-9,14H,1H3
InChIKeyWZVJTWZIBUBLFT-UHFFFAOYSA-N
MW292.32 g/mol
LogP2.70
Rot. Bonds4

About N-(2-methylphenyl)-2-nitrobenzenesulfonamide

N-(2-methylphenyl)-2-nitrobenzenesulfonamide (PubChem CID 786523) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is N-(2-methylphenyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-2-nitrobenzenesulfonamide
PubChem CID786523
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC NameN-(2-methylphenyl)-2-nitrobenzenesulfonamide
SMILESCc1ccccc1NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H12N2O4S/c1-10-6-2-3-7-11(10)14-20(18,19)13-9-5-4-8-12(13)15(16)17/h2-9,14H,1H3
InChIKeyWZVJTWZIBUBLFT-UHFFFAOYSA-N
XLogP2.70
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-nitro-N-(2-nitrophenyl)benzenesulfonamide
CID 2827773
N-(2,6-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 3266243
N-[2-(methanesulfonamido)phenyl]-2-nitrobenzenesulfonamide
CID 39837774
N-(3-amino-2-methylphenyl)-2-nitrobenzenesulfonamide
CID 43605074
N-(2-butylphenyl)-2-nitrobenzenesulfonamide
CID 22774386
N-(2-formylphenyl)-2-nitrobenzenesulfonamide
CID 86621161
N-naphthalen-1-yl-2-nitrobenzenesulfonamide
CID 681787
N-(3,4-dimethyl-1H-indol-7-yl)-2-nitrobenzenesulfonamide
CID 170407663
N-(3,5-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 779865
4-methyl-N-[2-[(4-methyl-2-nitrophenyl)sulfonylamino]phenyl]-2-nitrobenzenesulfonamide
CID 100971716
2-[(2-nitrophenyl)sulfonylamino]benzamide
CID 819659
N-(6-bromo-2-methyl-3-pyridinyl)-2-nitrobenzenesulfonamide
CID 103907930

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-2-nitrobenzenesulfonamide?
The IUPAC name of N-(2-methylphenyl)-2-nitrobenzenesulfonamide (CID 786523) is N-(2-methylphenyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-methylphenyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-methylphenyl)-2-nitrobenzenesulfonamide is Cc1ccccc1NS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(2-methylphenyl)-2-nitrobenzenesulfonamide?
The InChIKey is WZVJTWZIBUBLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c1-10-6-2-3-7-11(10)14-20(18,19)13-9-5-4-8-12(13)15(16)17/h2-9,14H,1H3.
What are the key properties of N-(2-methylphenyl)-2-nitrobenzenesulfonamide?
N-(2-methylphenyl)-2-nitrobenzenesulfonamide has a molecular weight of 292.32 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 786523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).