3-amino-4-bromo-N-methyl-N-pyridin-2-ylbenzenesulfonamide

C12H12BrN3O2S — CID 115328693

IUPAC3-amino-4-bromo-N-methyl-N-pyridin-2-ylbenzenesulfonamide
SMILESCN(c1ccccn1)S(=O)(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C12H12BrN3O2S/c1-16(12-4-2-3-7-15-12)19(17,18)9-5-6-10(13)11(14)8-9/h2-8H,14H2,1H3
InChIKeyOCVLSUBKZGLNLI-UHFFFAOYSA-N
MW342.22 g/mol
LogP2.25
Rot. Bonds3

About 3-amino-4-bromo-N-methyl-N-pyridin-2-ylbenzenesulfonamide

3-amino-4-bromo-N-methyl-N-pyridin-2-ylbenzenesulfonamide (PubChem CID 115328693) has the molecular formula C12H12BrN3O2S and a molecular weight of 342.22 g/mol. Its IUPAC name is 3-amino-4-bromo-N-methyl-N-pyridin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-methyl-N-pyridin-2-ylbenzenesulfonamide
PubChem CID115328693
Molecular FormulaC12H12BrN3O2S
Molecular Weight342.22 g/mol
Exact Mass340.98
IUPAC Name3-amino-4-bromo-N-methyl-N-pyridin-2-ylbenzenesulfonamide
SMILESCN(c1ccccn1)S(=O)(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C12H12BrN3O2S/c1-16(12-4-2-3-7-15-12)19(17,18)9-5-6-10(13)11(14)8-9/h2-8H,14H2,1H3
InChIKeyOCVLSUBKZGLNLI-UHFFFAOYSA-N
XLogP2.25
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-methyl-N-pyridin-2-ylbenzenesulfonamide?
The IUPAC name of 3-amino-4-bromo-N-methyl-N-pyridin-2-ylbenzenesulfonamide (CID 115328693) is 3-amino-4-bromo-N-methyl-N-pyridin-2-ylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4-bromo-N-methyl-N-pyridin-2-ylbenzenesulfonamide?
The canonical SMILES for 3-amino-4-bromo-N-methyl-N-pyridin-2-ylbenzenesulfonamide is CN(c1ccccn1)S(=O)(=O)c1ccc(Br)c(N)c1.
What is the InChIKey of 3-amino-4-bromo-N-methyl-N-pyridin-2-ylbenzenesulfonamide?
The InChIKey is OCVLSUBKZGLNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2S/c1-16(12-4-2-3-7-15-12)19(17,18)9-5-6-10(13)11(14)8-9/h2-8H,14H2,1H3.
What are the key properties of 3-amino-4-bromo-N-methyl-N-pyridin-2-ylbenzenesulfonamide?
3-amino-4-bromo-N-methyl-N-pyridin-2-ylbenzenesulfonamide has a molecular weight of 342.22 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N-methyl-N-pyridin-2-ylbenzenesulfonamide is sourced from PubChem (CID 115328693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).