3-amino-N-(4-bromo-3-fluorophenyl)-5-methylbenzenesulfonamide

C13H12BrFN2O2S — CID 65437830

IUPAC3-amino-N-(4-bromo-3-fluorophenyl)-5-methylbenzenesulfonamide
SMILESCc1cc(N)cc(S(=O)(=O)Nc2ccc(Br)c(F)c2)c1
InChIInChI=1S/C13H12BrFN2O2S/c1-8-4-9(16)6-11(5-8)20(18,19)17-10-2-3-12(14)13(15)7-10/h2-7,17H,16H2,1H3
InChIKeyCRRCUKBHEBLRMW-UHFFFAOYSA-N
MW359.22 g/mol
LogP3.28
Rot. Bonds3

About 3-amino-N-(4-bromo-3-fluorophenyl)-5-methylbenzenesulfonamide

3-amino-N-(4-bromo-3-fluorophenyl)-5-methylbenzenesulfonamide (PubChem CID 65437830) has the molecular formula C13H12BrFN2O2S and a molecular weight of 359.22 g/mol. Its IUPAC name is 3-amino-N-(4-bromo-3-fluorophenyl)-5-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(4-bromo-3-fluorophenyl)-5-methylbenzenesulfonamide
PubChem CID65437830
Molecular FormulaC13H12BrFN2O2S
Molecular Weight359.22 g/mol
Exact Mass357.98
IUPAC Name3-amino-N-(4-bromo-3-fluorophenyl)-5-methylbenzenesulfonamide
SMILESCc1cc(N)cc(S(=O)(=O)Nc2ccc(Br)c(F)c2)c1
InChIInChI=1S/C13H12BrFN2O2S/c1-8-4-9(16)6-11(5-8)20(18,19)17-10-2-3-12(14)13(15)7-10/h2-7,17H,16H2,1H3
InChIKeyCRRCUKBHEBLRMW-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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Related Compounds

4-amino-N-(4-bromo-3-fluorophenyl)benzenesulfonamide
CID 50998348
3-amino-N-(5-bromo-4-fluoro-2-methylphenyl)-5-methylbenzenesulfonamide
CID 107590901
4-bromo-3-fluoro-N-(3-fluoro-4-methylphenyl)benzenesulfonamide
CID 97162019
3-amino-N-(2-fluoro-4-methylphenyl)-5-methylbenzenesulfonamide
CID 43256629
3-amino-N-(2-bromo-4-methylphenyl)-5-methylbenzenesulfonamide
CID 43256314
4-bromo-N-(3,4-dimethylphenyl)-3-fluorobenzenesulfonamide
CID 97161938
2-bromo-N-(4-bromo-3-fluorophenyl)-4-methylbenzenesulfonamide
CID 65436218
N-(4-bromo-3-fluorophenyl)-2-hydrazinylpyrimidine-5-sulfonamide
CID 65436383
3-amino-5-methyl-N-pyridin-4-ylbenzenesulfonamide
CID 43255782
3-amino-N-(2,5-difluorophenyl)-5-methylbenzenesulfonamide
CID 43256407
3-(1-aminoethyl)-N-(4-bromo-3-fluorophenyl)benzenesulfonamide
CID 65437568
4-bromo-N-(3-fluoro-4-methylphenyl)-3-methylbenzenesulfonamide
CID 7939142

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(4-bromo-3-fluorophenyl)-5-methylbenzenesulfonamide?
The IUPAC name of 3-amino-N-(4-bromo-3-fluorophenyl)-5-methylbenzenesulfonamide (CID 65437830) is 3-amino-N-(4-bromo-3-fluorophenyl)-5-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(4-bromo-3-fluorophenyl)-5-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-(4-bromo-3-fluorophenyl)-5-methylbenzenesulfonamide is Cc1cc(N)cc(S(=O)(=O)Nc2ccc(Br)c(F)c2)c1.
What is the InChIKey of 3-amino-N-(4-bromo-3-fluorophenyl)-5-methylbenzenesulfonamide?
The InChIKey is CRRCUKBHEBLRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O2S/c1-8-4-9(16)6-11(5-8)20(18,19)17-10-2-3-12(14)13(15)7-10/h2-7,17H,16H2,1H3.
What are the key properties of 3-amino-N-(4-bromo-3-fluorophenyl)-5-methylbenzenesulfonamide?
3-amino-N-(4-bromo-3-fluorophenyl)-5-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-3-fluorophenyl)-5-methylbenzenesulfonamide is sourced from PubChem (CID 65437830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).