3-amino-4-fluoro-N-(3-fluoro-4-methylphenyl)benzenesulfonamide

C13H12F2N2O2S — CID 29298458

IUPAC3-amino-4-fluoro-N-(3-fluoro-4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(F)c(N)c2)cc1F
InChIInChI=1S/C13H12F2N2O2S/c1-8-2-3-9(6-12(8)15)17-20(18,19)10-4-5-11(14)13(16)7-10/h2-7,17H,16H2,1H3
InChIKeyDZHAGBRIKQONGE-UHFFFAOYSA-N
MW298.31 g/mol
LogP2.66
Rot. Bonds3

About 3-amino-4-fluoro-N-(3-fluoro-4-methylphenyl)benzenesulfonamide

3-amino-4-fluoro-N-(3-fluoro-4-methylphenyl)benzenesulfonamide (PubChem CID 29298458) has the molecular formula C13H12F2N2O2S and a molecular weight of 298.31 g/mol. Its IUPAC name is 3-amino-4-fluoro-N-(3-fluoro-4-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-fluoro-N-(3-fluoro-4-methylphenyl)benzenesulfonamide
PubChem CID29298458
Molecular FormulaC13H12F2N2O2S
Molecular Weight298.31 g/mol
Exact Mass298.06
IUPAC Name3-amino-4-fluoro-N-(3-fluoro-4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(F)c(N)c2)cc1F
InChIInChI=1S/C13H12F2N2O2S/c1-8-2-3-9(6-12(8)15)17-20(18,19)10-4-5-11(14)13(16)7-10/h2-7,17H,16H2,1H3
InChIKeyDZHAGBRIKQONGE-UHFFFAOYSA-N
XLogP2.66
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 52.66
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-fluoro-4-methylphenyl)-4-methoxybenzenesulfonamide
CID 28536732
3-amino-5-fluoro-N-(3-fluoro-4-methylphenyl)-4-methylbenzenesulfonamide
CID 116791365
3-amino-N-(3-bromo-4-fluorophenyl)-4-methylbenzenesulfonamide
CID 104775518
N-(3,4-difluorophenyl)-3,4-dimethylbenzenesulfonamide
CID 22773464
3-(aminomethyl)-N-(3-fluoro-4-methylphenyl)-4-methylbenzenesulfonamide
CID 107482637
4-bromo-N-(3-fluoro-4-methylphenyl)-3-methylbenzenesulfonamide
CID 7939142
4-bromo-3-fluoro-N-(3-fluoro-4-methylphenyl)benzenesulfonamide
CID 97162019
3-amino-N-(3-bromo-5-methylphenyl)-4-fluorobenzenesulfonamide
CID 107581716
3-fluoro-4-methyl-N-(4-methylsulfonylphenyl)benzenesulfonamide
CID 60532718
3-amino-N-(3-fluoro-4-methylphenyl)-2,6-dimethylbenzenesulfonamide
CID 43257764
3-amino-4-fluoro-N-(4-propylphenyl)benzenesulfonamide
CID 43378598
N-(3-amino-4-fluorophenyl)-3-fluoro-4-methoxybenzenesulfonamide
CID 43604875

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-N-(3-fluoro-4-methylphenyl)benzenesulfonamide?
The IUPAC name of 3-amino-4-fluoro-N-(3-fluoro-4-methylphenyl)benzenesulfonamide (CID 29298458) is 3-amino-4-fluoro-N-(3-fluoro-4-methylphenyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-fluoro-N-(3-fluoro-4-methylphenyl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-fluoro-N-(3-fluoro-4-methylphenyl)benzenesulfonamide is Cc1ccc(NS(=O)(=O)c2ccc(F)c(N)c2)cc1F.
What is the InChIKey of 3-amino-4-fluoro-N-(3-fluoro-4-methylphenyl)benzenesulfonamide?
The InChIKey is DZHAGBRIKQONGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O2S/c1-8-2-3-9(6-12(8)15)17-20(18,19)10-4-5-11(14)13(16)7-10/h2-7,17H,16H2,1H3.
What are the key properties of 3-amino-4-fluoro-N-(3-fluoro-4-methylphenyl)benzenesulfonamide?
3-amino-4-fluoro-N-(3-fluoro-4-methylphenyl)benzenesulfonamide has a molecular weight of 298.31 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluoro-N-(3-fluoro-4-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 29298458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).