4-fluoro-N-(3-methylsulfanylphenyl)benzenesulfonamide

C13H12FNO2S2 — CID 895817

IUPAC4-fluoro-N-(3-methylsulfanylphenyl)benzenesulfonamide
SMILESCSc1cccc(NS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C13H12FNO2S2/c1-18-12-4-2-3-11(9-12)15-19(16,17)13-7-5-10(14)6-8-13/h2-9,15H,1H3
InChIKeyPPCYJKDOELVPCN-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.35
Rot. Bonds4

About 4-fluoro-N-(3-methylsulfanylphenyl)benzenesulfonamide

4-fluoro-N-(3-methylsulfanylphenyl)benzenesulfonamide (PubChem CID 895817) has the molecular formula C13H12FNO2S2 and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-fluoro-N-(3-methylsulfanylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-(3-methylsulfanylphenyl)benzenesulfonamide
PubChem CID895817
Molecular FormulaC13H12FNO2S2
Molecular Weight297.38 g/mol
Exact Mass297.03
IUPAC Name4-fluoro-N-(3-methylsulfanylphenyl)benzenesulfonamide
SMILESCSc1cccc(NS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C13H12FNO2S2/c1-18-12-4-2-3-11(9-12)15-19(16,17)13-7-5-10(14)6-8-13/h2-9,15H,1H3
InChIKeyPPCYJKDOELVPCN-UHFFFAOYSA-N
XLogP3.35
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(3-methylsulfanylphenyl)benzenesulfonamide?
The IUPAC name of 4-fluoro-N-(3-methylsulfanylphenyl)benzenesulfonamide (CID 895817) is 4-fluoro-N-(3-methylsulfanylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-(3-methylsulfanylphenyl)benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-(3-methylsulfanylphenyl)benzenesulfonamide is CSc1cccc(NS(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of 4-fluoro-N-(3-methylsulfanylphenyl)benzenesulfonamide?
The InChIKey is PPCYJKDOELVPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO2S2/c1-18-12-4-2-3-11(9-12)15-19(16,17)13-7-5-10(14)6-8-13/h2-9,15H,1H3.
What are the key properties of 4-fluoro-N-(3-methylsulfanylphenyl)benzenesulfonamide?
4-fluoro-N-(3-methylsulfanylphenyl)benzenesulfonamide has a molecular weight of 297.38 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(3-methylsulfanylphenyl)benzenesulfonamide is sourced from PubChem (CID 895817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).