2-chloro-N-[[(3S)-piperidin-3-yl]methyl]-6-(trifluoromethyl)benzenesulfonamide

C13H16ClF3N2O2S — CID 124698281

IUPAC2-chloro-N-[[(3S)-piperidin-3-yl]methyl]-6-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NC[C@H]1CCCNC1)c1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C13H16ClF3N2O2S/c14-11-5-1-4-10(13(15,16)17)12(11)22(20,21)19-8-9-3-2-6-18-7-9/h1,4-5,9,18-19H,2-3,6-8H2/t9-/m0/s1
InChIKeyPGMUFNYBNCBYBD-VIFPVBQESA-N
MW356.80 g/mol
LogP2.64
Rot. Bonds4

About 2-chloro-N-[[(3S)-piperidin-3-yl]methyl]-6-(trifluoromethyl)benzenesulfonamide

2-chloro-N-[[(3S)-piperidin-3-yl]methyl]-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 124698281) has the molecular formula C13H16ClF3N2O2S and a molecular weight of 356.80 g/mol. Its IUPAC name is 2-chloro-N-[[(3S)-piperidin-3-yl]methyl]-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[[(3S)-piperidin-3-yl]methyl]-6-(trifluoromethyl)benzenesulfonamide
PubChem CID124698281
Molecular FormulaC13H16ClF3N2O2S
Molecular Weight356.80 g/mol
Exact Mass356.06
IUPAC Name2-chloro-N-[[(3S)-piperidin-3-yl]methyl]-6-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NC[C@H]1CCCNC1)c1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C13H16ClF3N2O2S/c14-11-5-1-4-10(13(15,16)17)12(11)22(20,21)19-8-9-3-2-6-18-7-9/h1,4-5,9,18-19H,2-3,6-8H2/t9-/m0/s1
InChIKeyPGMUFNYBNCBYBD-VIFPVBQESA-N
XLogP2.64
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.80
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[(3S)-piperidin-3-yl]methyl]-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-N-[[(3S)-piperidin-3-yl]methyl]-6-(trifluoromethyl)benzenesulfonamide (CID 124698281) is 2-chloro-N-[[(3S)-piperidin-3-yl]methyl]-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[[(3S)-piperidin-3-yl]methyl]-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[[(3S)-piperidin-3-yl]methyl]-6-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NC[C@H]1CCCNC1)c1c(Cl)cccc1C(F)(F)F.
What is the InChIKey of 2-chloro-N-[[(3S)-piperidin-3-yl]methyl]-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is PGMUFNYBNCBYBD-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16ClF3N2O2S/c14-11-5-1-4-10(13(15,16)17)12(11)22(20,21)19-8-9-3-2-6-18-7-9/h1,4-5,9,18-19H,2-3,6-8H2/t9-/m0/s1.
What are the key properties of 2-chloro-N-[[(3S)-piperidin-3-yl]methyl]-6-(trifluoromethyl)benzenesulfonamide?
2-chloro-N-[[(3S)-piperidin-3-yl]methyl]-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 356.80 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[(3S)-piperidin-3-yl]methyl]-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 124698281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).