4-fluoro-N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-3-methylbenzenesulfonamide

C13H20FNO3S2 — CID 95984427

IUPAC4-fluoro-N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-3-methylbenzenesulfonamide
SMILESCSCC[C@](C)(O)CNS(=O)(=O)c1ccc(F)c(C)c1
InChIInChI=1S/C13H20FNO3S2/c1-10-8-11(4-5-12(10)14)20(17,18)15-9-13(2,16)6-7-19-3/h4-5,8,15-16H,6-7,9H2,1-3H3/t13-/m0/s1
InChIKeySFNNYAPEEGCJJJ-ZDUSSCGKSA-N
MW321.44 g/mol
LogP1.92
Rot. Bonds7

About 4-fluoro-N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-3-methylbenzenesulfonamide

4-fluoro-N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-3-methylbenzenesulfonamide (PubChem CID 95984427) has the molecular formula C13H20FNO3S2 and a molecular weight of 321.44 g/mol. Its IUPAC name is 4-fluoro-N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-3-methylbenzenesulfonamide
PubChem CID95984427
Molecular FormulaC13H20FNO3S2
Molecular Weight321.44 g/mol
Exact Mass321.09
IUPAC Name4-fluoro-N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-3-methylbenzenesulfonamide
SMILESCSCC[C@](C)(O)CNS(=O)(=O)c1ccc(F)c(C)c1
InChIInChI=1S/C13H20FNO3S2/c1-10-8-11(4-5-12(10)14)20(17,18)15-9-13(2,16)6-7-19-3/h4-5,8,15-16H,6-7,9H2,1-3H3/t13-/m0/s1
InChIKeySFNNYAPEEGCJJJ-ZDUSSCGKSA-N
XLogP1.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-3-methylbenzenesulfonamide?
The IUPAC name of 4-fluoro-N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-3-methylbenzenesulfonamide (CID 95984427) is 4-fluoro-N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-3-methylbenzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-3-methylbenzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-3-methylbenzenesulfonamide is CSCC[C@](C)(O)CNS(=O)(=O)c1ccc(F)c(C)c1.
What is the InChIKey of 4-fluoro-N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-3-methylbenzenesulfonamide?
The InChIKey is SFNNYAPEEGCJJJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H20FNO3S2/c1-10-8-11(4-5-12(10)14)20(17,18)15-9-13(2,16)6-7-19-3/h4-5,8,15-16H,6-7,9H2,1-3H3/t13-/m0/s1.
What are the key properties of 4-fluoro-N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-3-methylbenzenesulfonamide?
4-fluoro-N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-3-methylbenzenesulfonamide has a molecular weight of 321.44 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 95984427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).