4-[[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-N-methylbenzenesulfonamide

C19H23FN2O3S — CID 50982110

IUPAC4-[[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(CN2CC[C@@H](c3ccc(F)cc3)[C@H](O)C2)cc1
InChIInChI=1S/C19H23FN2O3S/c1-21-26(24,25)17-8-2-14(3-9-17)12-22-11-10-18(19(23)13-22)15-4-6-16(20)7-5-15/h2-9,18-19,21,23H,10-13H2,1H3/t18-,19+/m0/s1
InChIKeyPQJCOCWXUMXEAO-RBUKOAKNSA-N
MW378.47 g/mol
LogP2.08
Rot. Bonds5

About 4-[[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-N-methylbenzenesulfonamide

4-[[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-N-methylbenzenesulfonamide (PubChem CID 50982110) has the molecular formula C19H23FN2O3S and a molecular weight of 378.47 g/mol. Its IUPAC name is 4-[[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-N-methylbenzenesulfonamide
PubChem CID50982110
Molecular FormulaC19H23FN2O3S
Molecular Weight378.47 g/mol
Exact Mass378.14
IUPAC Name4-[[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(CN2CC[C@@H](c3ccc(F)cc3)[C@H](O)C2)cc1
InChIInChI=1S/C19H23FN2O3S/c1-21-26(24,25)17-8-2-14(3-9-17)12-22-11-10-18(19(23)13-22)15-4-6-16(20)7-5-15/h2-9,18-19,21,23H,10-13H2,1H3/t18-,19+/m0/s1
InChIKeyPQJCOCWXUMXEAO-RBUKOAKNSA-N
XLogP2.08
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-[[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-N-methylbenzenesulfonamide (CID 50982110) is 4-[[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(CN2CC[C@@H](c3ccc(F)cc3)[C@H](O)C2)cc1.
What is the InChIKey of 4-[[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-N-methylbenzenesulfonamide?
The InChIKey is PQJCOCWXUMXEAO-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H23FN2O3S/c1-21-26(24,25)17-8-2-14(3-9-17)12-22-11-10-18(19(23)13-22)15-4-6-16(20)7-5-15/h2-9,18-19,21,23H,10-13H2,1H3/t18-,19+/m0/s1.
What are the key properties of 4-[[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-N-methylbenzenesulfonamide?
4-[[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-N-methylbenzenesulfonamide has a molecular weight of 378.47 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 50982110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).