2-methyl-N-(4-methylphenyl)-3-nitrobenzenesulfonamide

C14H14N2O4S — CID 38771912

IUPAC2-methyl-N-(4-methylphenyl)-3-nitrobenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C14H14N2O4S/c1-10-6-8-12(9-7-10)15-21(19,20)14-5-3-4-13(11(14)2)16(17)18/h3-9,15H,1-2H3
InChIKeyIKCBRPMGKAVLBC-UHFFFAOYSA-N
MW306.34 g/mol
LogP3.01
Rot. Bonds4

About 2-methyl-N-(4-methylphenyl)-3-nitrobenzenesulfonamide

2-methyl-N-(4-methylphenyl)-3-nitrobenzenesulfonamide (PubChem CID 38771912) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is 2-methyl-N-(4-methylphenyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-methyl-N-(4-methylphenyl)-3-nitrobenzenesulfonamide
PubChem CID38771912
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name2-methyl-N-(4-methylphenyl)-3-nitrobenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C14H14N2O4S/c1-10-6-8-12(9-7-10)15-21(19,20)14-5-3-4-13(11(14)2)16(17)18/h3-9,15H,1-2H3
InChIKeyIKCBRPMGKAVLBC-UHFFFAOYSA-N
XLogP3.01
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 53.01
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

N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-methyl-3-nitrobenzenesulfonamide
CID 55896146
N-(3,5-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 779865
2-methyl-1-methylsulfonyl-3-nitrobenzene
CID 11746002
5-bromo-N-(4-methylphenyl)-2-nitrobenzenesulfonamide
CID 61016849
N-(2-iodoethyl)-2-methyl-3-nitrobenzenesulfonamide
CID 106442109
1-N,2-N-bis(4-methylphenyl)benzene-1,2-disulfonamide
CID 23387080
N-(4-iodophenyl)-2-nitrobenzenesulfonamide
CID 1380183
4-chloro-N-(4-methylphenyl)-2-nitrobenzenesulfonamide
CID 39992748
2-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)-3-nitrobenzenesulfonamide
CID 79028865
2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-nitrobenzenesulfonamide
CID 71998056
N-(2-aminoethyl)-2-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 119960164
N-(2,6-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 3266243

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(4-methylphenyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 2-methyl-N-(4-methylphenyl)-3-nitrobenzenesulfonamide (CID 38771912) is 2-methyl-N-(4-methylphenyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 2-methyl-N-(4-methylphenyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 2-methyl-N-(4-methylphenyl)-3-nitrobenzenesulfonamide is Cc1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2C)cc1.
What is the InChIKey of 2-methyl-N-(4-methylphenyl)-3-nitrobenzenesulfonamide?
The InChIKey is IKCBRPMGKAVLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-10-6-8-12(9-7-10)15-21(19,20)14-5-3-4-13(11(14)2)16(17)18/h3-9,15H,1-2H3.
What are the key properties of 2-methyl-N-(4-methylphenyl)-3-nitrobenzenesulfonamide?
2-methyl-N-(4-methylphenyl)-3-nitrobenzenesulfonamide has a molecular weight of 306.34 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(4-methylphenyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 38771912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).