4-bromo-N-(5-methyl-2-nitrophenyl)benzenesulfonamide

C13H11BrN2O4S — CID 115912716

IUPAC4-bromo-N-(5-methyl-2-nitrophenyl)benzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])c(NS(=O)(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C13H11BrN2O4S/c1-9-2-7-13(16(17)18)12(8-9)15-21(19,20)11-5-3-10(14)4-6-11/h2-8,15H,1H3
InChIKeyKQMANOCPQJFDFD-UHFFFAOYSA-N
MW371.21 g/mol
LogP3.47
Rot. Bonds4

About 4-bromo-N-(5-methyl-2-nitrophenyl)benzenesulfonamide

4-bromo-N-(5-methyl-2-nitrophenyl)benzenesulfonamide (PubChem CID 115912716) has the molecular formula C13H11BrN2O4S and a molecular weight of 371.21 g/mol. Its IUPAC name is 4-bromo-N-(5-methyl-2-nitrophenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(5-methyl-2-nitrophenyl)benzenesulfonamide
PubChem CID115912716
Molecular FormulaC13H11BrN2O4S
Molecular Weight371.21 g/mol
Exact Mass369.96
IUPAC Name4-bromo-N-(5-methyl-2-nitrophenyl)benzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])c(NS(=O)(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C13H11BrN2O4S/c1-9-2-7-13(16(17)18)12(8-9)15-21(19,20)11-5-3-10(14)4-6-11/h2-8,15H,1H3
InChIKeyKQMANOCPQJFDFD-UHFFFAOYSA-N
XLogP3.47
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.21
LogP ≤ 53.47
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

4-bromo-N-[2-nitro-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 174931196
4-bromo-N-(2,5-dimethylphenyl)benzenesulfonamide
CID 4517500
N-(2,4-dibromo-6-nitrophenyl)-4-methylbenzenesulfonamide
CID 169370091
4-[(4-bromophenyl)sulfonylamino]-N-(2,5-dimethylphenyl)benzenesulfonamide
CID 1333820
5-bromo-N-(4-methylphenyl)-2-nitrobenzenesulfonamide
CID 61016849
N-(2-bromo-4-tert-butyl-6-nitrophenyl)-4-methylbenzenesulfonamide
CID 169370316
4-[(4-bromophenyl)sulfonylamino]-N-(2,4-dimethylphenyl)benzenesulfonamide
CID 1312782
N-[4-bromo-2-nitro-6-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 169370176
N-(2-bromo-4-methylphenyl)-3-nitrobenzenesulfonamide
CID 2975037
4-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)benzenesulfonamide
CID 169371408
4-methyl-N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]phenyl]benzenesulfonamide
CID 1241617
4-bromo-N-(2-hydroxy-3,5-dimethylphenyl)benzenesulfonamide
CID 3689822

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(5-methyl-2-nitrophenyl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-(5-methyl-2-nitrophenyl)benzenesulfonamide (CID 115912716) is 4-bromo-N-(5-methyl-2-nitrophenyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(5-methyl-2-nitrophenyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-(5-methyl-2-nitrophenyl)benzenesulfonamide is Cc1ccc([N+](=O)[O-])c(NS(=O)(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of 4-bromo-N-(5-methyl-2-nitrophenyl)benzenesulfonamide?
The InChIKey is KQMANOCPQJFDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O4S/c1-9-2-7-13(16(17)18)12(8-9)15-21(19,20)11-5-3-10(14)4-6-11/h2-8,15H,1H3.
What are the key properties of 4-bromo-N-(5-methyl-2-nitrophenyl)benzenesulfonamide?
4-bromo-N-(5-methyl-2-nitrophenyl)benzenesulfonamide has a molecular weight of 371.21 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(5-methyl-2-nitrophenyl)benzenesulfonamide is sourced from PubChem (CID 115912716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).