N-(4-bromophenyl)-N-methyl-3-nitrobenzenesulfonamide

C13H11BrN2O4S — CID 100520963

IUPACN-(4-bromophenyl)-N-methyl-3-nitrobenzenesulfonamide
SMILESCN(c1ccc(Br)cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H11BrN2O4S/c1-15(11-7-5-10(14)6-8-11)21(19,20)13-4-2-3-12(9-13)16(17)18/h2-9H,1H3
InChIKeyXQRANOJDWPYLMI-UHFFFAOYSA-N
MW371.21 g/mol
LogP3.18
Rot. Bonds4

About N-(4-bromophenyl)-N-methyl-3-nitrobenzenesulfonamide

N-(4-bromophenyl)-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 100520963) has the molecular formula C13H11BrN2O4S and a molecular weight of 371.21 g/mol. Its IUPAC name is N-(4-bromophenyl)-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-N-methyl-3-nitrobenzenesulfonamide
PubChem CID100520963
Molecular FormulaC13H11BrN2O4S
Molecular Weight371.21 g/mol
Exact Mass369.96
IUPAC NameN-(4-bromophenyl)-N-methyl-3-nitrobenzenesulfonamide
SMILESCN(c1ccc(Br)cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H11BrN2O4S/c1-15(11-7-5-10(14)6-8-11)21(19,20)13-4-2-3-12(9-13)16(17)18/h2-9H,1H3
InChIKeyXQRANOJDWPYLMI-UHFFFAOYSA-N
XLogP3.18
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.21
LogP ≤ 53.18
H-Bond Donors ≤ 50
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-(3,4-dichlorophenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 100523584
N-(3,4-dimethoxyphenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 94919629
N-(3-chloro-4-methylphenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 99841938
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 100522840
N-(4-bromophenyl)-N-methylbenzenesulfonamide
CID 5171346
2-(4-bromo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride
CID 50890813
N-(2,4-dimethylphenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 100520515
5-[methyl-(3-nitrophenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 5263628
N-(4-bromophenyl)-3-nitrobenzenesulfonamide
CID 598510
4-[benzenesulfonyl(methyl)amino]-N-(3-nitrophenyl)benzamide
CID 1320507
N-(4-bromophenyl)-N,4-dimethylbenzenesulfonamide
CID 13394525
N-(4-bromophenyl)-4-fluoro-N-methylbenzenesulfonamide
CID 100502341

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-(4-bromophenyl)-N-methyl-3-nitrobenzenesulfonamide (CID 100520963) is N-(4-bromophenyl)-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4-bromophenyl)-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(4-bromophenyl)-N-methyl-3-nitrobenzenesulfonamide is CN(c1ccc(Br)cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(4-bromophenyl)-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is XQRANOJDWPYLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O4S/c1-15(11-7-5-10(14)6-8-11)21(19,20)13-4-2-3-12(9-13)16(17)18/h2-9H,1H3.
What are the key properties of N-(4-bromophenyl)-N-methyl-3-nitrobenzenesulfonamide?
N-(4-bromophenyl)-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 371.21 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 100520963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).