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

C14H14F2N2O2S — CID 116791365

IUPAC3-amino-5-fluoro-N-(3-fluoro-4-methylphenyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cc(N)c(C)c(F)c2)cc1F
InChIInChI=1S/C14H14F2N2O2S/c1-8-3-4-10(5-12(8)15)18-21(19,20)11-6-13(16)9(2)14(17)7-11/h3-7,18H,17H2,1-2H3
InChIKeyHKGYHGBRDQWTHK-UHFFFAOYSA-N
MW312.34 g/mol
LogP2.96
Rot. Bonds3

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

3-amino-5-fluoro-N-(3-fluoro-4-methylphenyl)-4-methylbenzenesulfonamide (PubChem CID 116791365) has the molecular formula C14H14F2N2O2S and a molecular weight of 312.34 g/mol. Its IUPAC name is 3-amino-5-fluoro-N-(3-fluoro-4-methylphenyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-fluoro-N-(3-fluoro-4-methylphenyl)-4-methylbenzenesulfonamide
PubChem CID116791365
Molecular FormulaC14H14F2N2O2S
Molecular Weight312.34 g/mol
Exact Mass312.07
IUPAC Name3-amino-5-fluoro-N-(3-fluoro-4-methylphenyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cc(N)c(C)c(F)c2)cc1F
InChIInChI=1S/C14H14F2N2O2S/c1-8-3-4-10(5-12(8)15)18-21(19,20)11-6-13(16)9(2)14(17)7-11/h3-7,18H,17H2,1-2H3
InChIKeyHKGYHGBRDQWTHK-UHFFFAOYSA-N
XLogP2.96
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 52.96
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-4-fluoro-N-(3-fluoro-4-methylphenyl)benzenesulfonamide
CID 29298458
3-amino-N-(4-fluoro-3-methylphenyl)-4,5-dimethylbenzenesulfonamide
CID 62809980
3-amino-5-fluoro-4-methyl-N-pyridin-4-ylbenzenesulfonamide
CID 116791313
3-amino-N-(4-chloro-3-fluorophenyl)-4,5-dimethylbenzenesulfonamide
CID 61467057
3-amino-N-(3-fluoro-4-methylphenyl)-4-methoxybenzenesulfonamide
CID 28536732
3-amino-N-(3-fluoro-4-methylphenyl)-2,6-dimethylbenzenesulfonamide
CID 43257764
3-fluoro-4-methyl-N-(4-methylsulfonylphenyl)benzenesulfonamide
CID 60532718
3-amino-N-(3,4-dimethylphenyl)-4-fluoro-5-methylbenzenesulfonamide
CID 115421078
4-bromo-3-fluoro-N-(3-fluoro-4-methylphenyl)benzenesulfonamide
CID 97162019
2-amino-4-fluoro-N-(3-fluoro-4-methylphenyl)benzenesulfonamide
CID 29298856
3-amino-N-(4-chlorophenyl)-4,5-dimethylbenzenesulfonamide
CID 29276916
3-(aminomethyl)-N-(3-fluoro-4-methylphenyl)-4-methylbenzenesulfonamide
CID 107482637

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-fluoro-N-(3-fluoro-4-methylphenyl)-4-methylbenzenesulfonamide?
The IUPAC name of 3-amino-5-fluoro-N-(3-fluoro-4-methylphenyl)-4-methylbenzenesulfonamide (CID 116791365) is 3-amino-5-fluoro-N-(3-fluoro-4-methylphenyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-5-fluoro-N-(3-fluoro-4-methylphenyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-5-fluoro-N-(3-fluoro-4-methylphenyl)-4-methylbenzenesulfonamide is Cc1ccc(NS(=O)(=O)c2cc(N)c(C)c(F)c2)cc1F.
What is the InChIKey of 3-amino-5-fluoro-N-(3-fluoro-4-methylphenyl)-4-methylbenzenesulfonamide?
The InChIKey is HKGYHGBRDQWTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O2S/c1-8-3-4-10(5-12(8)15)18-21(19,20)11-6-13(16)9(2)14(17)7-11/h3-7,18H,17H2,1-2H3.
What are the key properties of 3-amino-5-fluoro-N-(3-fluoro-4-methylphenyl)-4-methylbenzenesulfonamide?
3-amino-5-fluoro-N-(3-fluoro-4-methylphenyl)-4-methylbenzenesulfonamide has a molecular weight of 312.34 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-fluoro-N-(3-fluoro-4-methylphenyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 116791365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).