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

C13H11BrN2O4S — CID 2975037

IUPACN-(2-bromo-4-methylphenyl)-3-nitrobenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c(Br)c1
InChIInChI=1S/C13H11BrN2O4S/c1-9-5-6-13(12(14)7-9)15-21(19,20)11-4-2-3-10(8-11)16(17)18/h2-8,15H,1H3
InChIKeyRFESIJNIXWFRIM-UHFFFAOYSA-N
MW371.21 g/mol
LogP3.47
Rot. Bonds4

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

N-(2-bromo-4-methylphenyl)-3-nitrobenzenesulfonamide (PubChem CID 2975037) has the molecular formula C13H11BrN2O4S and a molecular weight of 371.21 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-3-nitrobenzenesulfonamide
PubChem CID2975037
Molecular FormulaC13H11BrN2O4S
Molecular Weight371.21 g/mol
Exact Mass369.96
IUPAC NameN-(2-bromo-4-methylphenyl)-3-nitrobenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c(Br)c1
InChIInChI=1S/C13H11BrN2O4S/c1-9-5-6-13(12(14)7-9)15-21(19,20)11-4-2-3-10(8-11)16(17)18/h2-8,15H,1H3
InChIKeyRFESIJNIXWFRIM-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

N-(2,4-dibromophenyl)-3-nitrobenzenesulfonamide
CID 22773590
3-amino-N-(2-bromo-4-nitrophenyl)benzenesulfonamide
CID 107810852
N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate
CID 90481492
N-(2,3-dimethylphenyl)-3-nitrobenzenesulfonamide
CID 22773660
N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 2834884
3-acetyl-N-(2-bromo-4-methylphenyl)benzenesulfonamide
CID 26979454
N-(4-bromophenyl)-3-nitrobenzenesulfonamide
CID 598510
N-(2-bromo-4-methylphenyl)-4-fluorobenzenesulfonamide
CID 845073
3-[(2-bromo-4-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 29287537
N-(2,4-dimethylphenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 26538703
N-(2-bromo-4-methylphenyl)-3-propanoylbenzenesulfonamide
CID 112838604
3-nitro-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 22202762

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-3-nitrobenzenesulfonamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-3-nitrobenzenesulfonamide (CID 2975037) is N-(2-bromo-4-methylphenyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-3-nitrobenzenesulfonamide is Cc1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-3-nitrobenzenesulfonamide?
The InChIKey is RFESIJNIXWFRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O4S/c1-9-5-6-13(12(14)7-9)15-21(19,20)11-4-2-3-10(8-11)16(17)18/h2-8,15H,1H3.
What are the key properties of N-(2-bromo-4-methylphenyl)-3-nitrobenzenesulfonamide?
N-(2-bromo-4-methylphenyl)-3-nitrobenzenesulfonamide 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 N-(2-bromo-4-methylphenyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 2975037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).