3-[(2-bromo-4-nitroanilino)methyl]-N-methylbenzenesulfonamide

C14H14BrN3O4S — CID 133310845

IUPAC3-[(2-bromo-4-nitroanilino)methyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(CNc2ccc([N+](=O)[O-])cc2Br)c1
InChIInChI=1S/C14H14BrN3O4S/c1-16-23(21,22)12-4-2-3-10(7-12)9-17-14-6-5-11(18(19)20)8-13(14)15/h2-8,16-17H,9H2,1H3
InChIKeyXWAHCJSTKCHBJO-UHFFFAOYSA-N
MW400.25 g/mol
LogP2.88
Rot. Bonds6

About 3-[(2-bromo-4-nitroanilino)methyl]-N-methylbenzenesulfonamide

3-[(2-bromo-4-nitroanilino)methyl]-N-methylbenzenesulfonamide (PubChem CID 133310845) has the molecular formula C14H14BrN3O4S and a molecular weight of 400.25 g/mol. Its IUPAC name is 3-[(2-bromo-4-nitroanilino)methyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(2-bromo-4-nitroanilino)methyl]-N-methylbenzenesulfonamide
PubChem CID133310845
Molecular FormulaC14H14BrN3O4S
Molecular Weight400.25 g/mol
Exact Mass398.99
IUPAC Name3-[(2-bromo-4-nitroanilino)methyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(CNc2ccc([N+](=O)[O-])cc2Br)c1
InChIInChI=1S/C14H14BrN3O4S/c1-16-23(21,22)12-4-2-3-10(7-12)9-17-14-6-5-11(18(19)20)8-13(14)15/h2-8,16-17H,9H2,1H3
InChIKeyXWAHCJSTKCHBJO-UHFFFAOYSA-N
XLogP2.88
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.25
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(2-bromo-4-nitroanilino)methyl]-N-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2-bromo-4-nitroanilino)methyl]-N-methylbenzenesulfonamide
CID 133310257
2-bromo-N-[(3,4-dimethylphenyl)methyl]-4-nitroaniline
CID 43790274
2-bromo-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 43742237
2-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-nitroaniline
CID 43790254
N-(2-bromo-4-methylphenyl)-3-nitrobenzenesulfonamide
CID 2975037
N-[2-(2-bromo-4-nitroanilino)ethyl]-4-methylbenzenesulfonamide
CID 133329975
3-amino-N-(2-bromo-4-nitrophenyl)benzenesulfonamide
CID 107810852
2-bromo-N-[(2-bromophenyl)methyl]-4-nitroaniline
CID 43742303
2-bromo-4-nitro-N-(thiophen-3-ylmethyl)aniline
CID 43742266
2-bromo-N-(2-ethylsulfonylethyl)-4-nitroaniline
CID 114111392
N-(2,4-dibromophenyl)-3-nitrobenzenesulfonamide
CID 22773590
2-bromo-4-nitro-N-(2-phenylethyl)aniline
CID 2767749

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-nitroanilino)methyl]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[(2-bromo-4-nitroanilino)methyl]-N-methylbenzenesulfonamide (CID 133310845) is 3-[(2-bromo-4-nitroanilino)methyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[(2-bromo-4-nitroanilino)methyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[(2-bromo-4-nitroanilino)methyl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(CNc2ccc([N+](=O)[O-])cc2Br)c1.
What is the InChIKey of 3-[(2-bromo-4-nitroanilino)methyl]-N-methylbenzenesulfonamide?
The InChIKey is XWAHCJSTKCHBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O4S/c1-16-23(21,22)12-4-2-3-10(7-12)9-17-14-6-5-11(18(19)20)8-13(14)15/h2-8,16-17H,9H2,1H3.
What are the key properties of 3-[(2-bromo-4-nitroanilino)methyl]-N-methylbenzenesulfonamide?
3-[(2-bromo-4-nitroanilino)methyl]-N-methylbenzenesulfonamide has a molecular weight of 400.25 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-nitroanilino)methyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 133310845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).