3-amino-N-(4-bromophenyl)-4-fluoro-5-methylbenzenesulfonamide

C13H12BrFN2O2S — CID 115421089

IUPAC3-amino-N-(4-bromophenyl)-4-fluoro-5-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccc(Br)cc2)cc(N)c1F
InChIInChI=1S/C13H12BrFN2O2S/c1-8-6-11(7-12(16)13(8)15)20(18,19)17-10-4-2-9(14)3-5-10/h2-7,17H,16H2,1H3
InChIKeyOHNRTCHNPAINMG-UHFFFAOYSA-N
MW359.22 g/mol
LogP3.28
Rot. Bonds3

About 3-amino-N-(4-bromophenyl)-4-fluoro-5-methylbenzenesulfonamide

3-amino-N-(4-bromophenyl)-4-fluoro-5-methylbenzenesulfonamide (PubChem CID 115421089) has the molecular formula C13H12BrFN2O2S and a molecular weight of 359.22 g/mol. Its IUPAC name is 3-amino-N-(4-bromophenyl)-4-fluoro-5-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(4-bromophenyl)-4-fluoro-5-methylbenzenesulfonamide
PubChem CID115421089
Molecular FormulaC13H12BrFN2O2S
Molecular Weight359.22 g/mol
Exact Mass357.98
IUPAC Name3-amino-N-(4-bromophenyl)-4-fluoro-5-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccc(Br)cc2)cc(N)c1F
InChIInChI=1S/C13H12BrFN2O2S/c1-8-6-11(7-12(16)13(8)15)20(18,19)17-10-4-2-9(14)3-5-10/h2-7,17H,16H2,1H3
InChIKeyOHNRTCHNPAINMG-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

3-amino-N-(3,4-dimethylphenyl)-4-fluoro-5-methylbenzenesulfonamide
CID 115421078
3-amino-4-fluoro-5-methyl-N-(3-methylphenyl)benzenesulfonamide
CID 115421074
3-amino-N-[(4-bromophenyl)methyl]-4-fluoro-5-methylbenzenesulfonamide
CID 115421126
3-amino-N-(3-bromo-2-pyridinyl)-4-fluoro-5-methylbenzenesulfonamide
CID 115421695
N-(4-amino-3-methylphenyl)-3,5-difluorobenzenesulfonamide
CID 43604849
3-amino-N-(4-chloro-2-iodophenyl)-4-fluoro-5-methylbenzenesulfonamide
CID 107624621
3-amino-N-(5-bromo-1,3-thiazol-2-yl)-4-fluoro-5-methylbenzenesulfonamide
CID 115421295
N-(4-bromophenyl)-4-chloro-3-methylbenzenesulfonamide
CID 7718536
3-amino-N-(4-fluoro-3-methylphenyl)-4,5-dimethylbenzenesulfonamide
CID 62809980
3-amino-N-(2-chloro-5-methylphenyl)-4-fluoro-5-methylbenzenesulfonamide
CID 107624529
3-amino-4-fluoro-N-(5-fluoro-2-pyridinyl)-5-methylbenzenesulfonamide
CID 115421691
3-amino-N-(4-chlorophenyl)-4,5-dimethylbenzenesulfonamide
CID 29276916

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(4-bromophenyl)-4-fluoro-5-methylbenzenesulfonamide?
The IUPAC name of 3-amino-N-(4-bromophenyl)-4-fluoro-5-methylbenzenesulfonamide (CID 115421089) is 3-amino-N-(4-bromophenyl)-4-fluoro-5-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(4-bromophenyl)-4-fluoro-5-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-(4-bromophenyl)-4-fluoro-5-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)Nc2ccc(Br)cc2)cc(N)c1F.
What is the InChIKey of 3-amino-N-(4-bromophenyl)-4-fluoro-5-methylbenzenesulfonamide?
The InChIKey is OHNRTCHNPAINMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O2S/c1-8-6-11(7-12(16)13(8)15)20(18,19)17-10-4-2-9(14)3-5-10/h2-7,17H,16H2,1H3.
What are the key properties of 3-amino-N-(4-bromophenyl)-4-fluoro-5-methylbenzenesulfonamide?
3-amino-N-(4-bromophenyl)-4-fluoro-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-bromophenyl)-4-fluoro-5-methylbenzenesulfonamide is sourced from PubChem (CID 115421089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).