3-amino-N-(4-bromo-2-fluorophenyl)-2-methylbenzenesulfonamide

C13H12BrFN2O2S — CID 29051289

IUPAC3-amino-N-(4-bromo-2-fluorophenyl)-2-methylbenzenesulfonamide
SMILESCc1c(N)cccc1S(=O)(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C13H12BrFN2O2S/c1-8-11(16)3-2-4-13(8)20(18,19)17-12-6-5-9(14)7-10(12)15/h2-7,17H,16H2,1H3
InChIKeyQDCXNYHNDJHYJW-UHFFFAOYSA-N
MW359.22 g/mol
LogP3.28
Rot. Bonds3

About 3-amino-N-(4-bromo-2-fluorophenyl)-2-methylbenzenesulfonamide

3-amino-N-(4-bromo-2-fluorophenyl)-2-methylbenzenesulfonamide (PubChem CID 29051289) has the molecular formula C13H12BrFN2O2S and a molecular weight of 359.22 g/mol. Its IUPAC name is 3-amino-N-(4-bromo-2-fluorophenyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(4-bromo-2-fluorophenyl)-2-methylbenzenesulfonamide
PubChem CID29051289
Molecular FormulaC13H12BrFN2O2S
Molecular Weight359.22 g/mol
Exact Mass357.98
IUPAC Name3-amino-N-(4-bromo-2-fluorophenyl)-2-methylbenzenesulfonamide
SMILESCc1c(N)cccc1S(=O)(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C13H12BrFN2O2S/c1-8-11(16)3-2-4-13(8)20(18,19)17-12-6-5-9(14)7-10(12)15/h2-7,17H,16H2,1H3
InChIKeyQDCXNYHNDJHYJW-UHFFFAOYSA-N
XLogP3.28
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-N-(4-bromo-2-fluorophenyl)-2-methylbenzenesulfonamide?
The IUPAC name of 3-amino-N-(4-bromo-2-fluorophenyl)-2-methylbenzenesulfonamide (CID 29051289) is 3-amino-N-(4-bromo-2-fluorophenyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(4-bromo-2-fluorophenyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-(4-bromo-2-fluorophenyl)-2-methylbenzenesulfonamide is Cc1c(N)cccc1S(=O)(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of 3-amino-N-(4-bromo-2-fluorophenyl)-2-methylbenzenesulfonamide?
The InChIKey is QDCXNYHNDJHYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O2S/c1-8-11(16)3-2-4-13(8)20(18,19)17-12-6-5-9(14)7-10(12)15/h2-7,17H,16H2,1H3.
What are the key properties of 3-amino-N-(4-bromo-2-fluorophenyl)-2-methylbenzenesulfonamide?
3-amino-N-(4-bromo-2-fluorophenyl)-2-methylbenzenesulfonamide has a molecular weight of 359.22 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(4-bromo-2-fluorophenyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 29051289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).