2-chloro-4-fluoro-N-[(2S)-2-[(2R)-2-methylpiperidin-1-yl]propyl]benzenesulfonamide

C15H22ClFN2O2S — CID 39664423

IUPAC2-chloro-4-fluoro-N-[(2S)-2-[(2R)-2-methylpiperidin-1-yl]propyl]benzenesulfonamide
SMILESC[C@@H]1CCCCN1[C@@H](C)CNS(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C15H22ClFN2O2S/c1-11-5-3-4-8-19(11)12(2)10-18-22(20,21)15-7-6-13(17)9-14(15)16/h6-7,9,11-12,18H,3-5,8,10H2,1-2H3/t11-,12+/m1/s1
InChIKeyHJWLXGRGPASDOY-NEPJUHHUSA-N
MW348.87 g/mol
LogP3.02
Rot. Bonds5

About 2-chloro-4-fluoro-N-[(2S)-2-[(2R)-2-methylpiperidin-1-yl]propyl]benzenesulfonamide

2-chloro-4-fluoro-N-[(2S)-2-[(2R)-2-methylpiperidin-1-yl]propyl]benzenesulfonamide (PubChem CID 39664423) has the molecular formula C15H22ClFN2O2S and a molecular weight of 348.87 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[(2S)-2-[(2R)-2-methylpiperidin-1-yl]propyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[(2S)-2-[(2R)-2-methylpiperidin-1-yl]propyl]benzenesulfonamide
PubChem CID39664423
Molecular FormulaC15H22ClFN2O2S
Molecular Weight348.87 g/mol
Exact Mass348.11
IUPAC Name2-chloro-4-fluoro-N-[(2S)-2-[(2R)-2-methylpiperidin-1-yl]propyl]benzenesulfonamide
SMILESC[C@@H]1CCCCN1[C@@H](C)CNS(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C15H22ClFN2O2S/c1-11-5-3-4-8-19(11)12(2)10-18-22(20,21)15-7-6-13(17)9-14(15)16/h6-7,9,11-12,18H,3-5,8,10H2,1-2H3/t11-,12+/m1/s1
InChIKeyHJWLXGRGPASDOY-NEPJUHHUSA-N
XLogP3.02
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.87
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[(2S)-2-[(2R)-2-methylpiperidin-1-yl]propyl]benzenesulfonamide?
The IUPAC name of 2-chloro-4-fluoro-N-[(2S)-2-[(2R)-2-methylpiperidin-1-yl]propyl]benzenesulfonamide (CID 39664423) is 2-chloro-4-fluoro-N-[(2S)-2-[(2R)-2-methylpiperidin-1-yl]propyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-[(2S)-2-[(2R)-2-methylpiperidin-1-yl]propyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-4-fluoro-N-[(2S)-2-[(2R)-2-methylpiperidin-1-yl]propyl]benzenesulfonamide is C[C@@H]1CCCCN1[C@@H](C)CNS(=O)(=O)c1ccc(F)cc1Cl.
What is the InChIKey of 2-chloro-4-fluoro-N-[(2S)-2-[(2R)-2-methylpiperidin-1-yl]propyl]benzenesulfonamide?
The InChIKey is HJWLXGRGPASDOY-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H22ClFN2O2S/c1-11-5-3-4-8-19(11)12(2)10-18-22(20,21)15-7-6-13(17)9-14(15)16/h6-7,9,11-12,18H,3-5,8,10H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of 2-chloro-4-fluoro-N-[(2S)-2-[(2R)-2-methylpiperidin-1-yl]propyl]benzenesulfonamide?
2-chloro-4-fluoro-N-[(2S)-2-[(2R)-2-methylpiperidin-1-yl]propyl]benzenesulfonamide has a molecular weight of 348.87 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[(2S)-2-[(2R)-2-methylpiperidin-1-yl]propyl]benzenesulfonamide is sourced from PubChem (CID 39664423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).