N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide

C13H17F3N2O4S — CID 56886505

IUPACN-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NC[C@@H]1CCNC[C@H]1O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H17F3N2O4S/c14-13(15,16)22-10-1-3-11(4-2-10)23(20,21)18-7-9-5-6-17-8-12(9)19/h1-4,9,12,17-19H,5-8H2/t9-,12+/m0/s1
InChIKeyFHUOIABWKPUTOU-JOYOIKCWSA-N
MW354.35 g/mol
LogP0.83
Rot. Bonds5

About N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 56886505) has the molecular formula C13H17F3N2O4S and a molecular weight of 354.35 g/mol. Its IUPAC name is N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID56886505
Molecular FormulaC13H17F3N2O4S
Molecular Weight354.35 g/mol
Exact Mass354.09
IUPAC NameN-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NC[C@@H]1CCNC[C@H]1O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H17F3N2O4S/c14-13(15,16)22-10-1-3-11(4-2-10)23(20,21)18-7-9-5-6-17-8-12(9)19/h1-4,9,12,17-19H,5-8H2/t9-,12+/m0/s1
InChIKeyFHUOIABWKPUTOU-JOYOIKCWSA-N
XLogP0.83
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 56886505) is N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(NC[C@@H]1CCNC[C@H]1O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is FHUOIABWKPUTOU-JOYOIKCWSA-N. The full InChI is InChI=1S/C13H17F3N2O4S/c14-13(15,16)22-10-1-3-11(4-2-10)23(20,21)18-7-9-5-6-17-8-12(9)19/h1-4,9,12,17-19H,5-8H2/t9-,12+/m0/s1.
What are the key properties of N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 354.35 g/mol, XLogP of 0.83, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 56886505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).