[(5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate

C14H18F3NO4S2 — CID 135033348

IUPAC[(5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate
SMILESCc1ccc(S(=O)(=O)N2CC(OS(=O)C(F)(F)F)C[C@H](C)C2)cc1
InChIInChI=1S/C14H18F3NO4S2/c1-10-3-5-13(6-4-10)24(20,21)18-8-11(2)7-12(9-18)22-23(19)14(15,16)17/h3-6,11-12H,7-9H2,1-2H3/t11-,12?,23?/m0/s1
InChIKeyJEGHEBGFPMNDNE-ZIRWKOIGSA-N
MW385.43 g/mol
LogP2.59
Rot. Bonds4

About [(5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate

[(5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate (PubChem CID 135033348) has the molecular formula C14H18F3NO4S2 and a molecular weight of 385.43 g/mol. Its IUPAC name is [(5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate.

Molecular Properties

Compound Name[(5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate
PubChem CID135033348
Molecular FormulaC14H18F3NO4S2
Molecular Weight385.43 g/mol
Exact Mass385.06
IUPAC Name[(5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate
SMILESCc1ccc(S(=O)(=O)N2CC(OS(=O)C(F)(F)F)C[C@H](C)C2)cc1
InChIInChI=1S/C14H18F3NO4S2/c1-10-3-5-13(6-4-10)24(20,21)18-8-11(2)7-12(9-18)22-23(19)14(15,16)17/h3-6,11-12H,7-9H2,1-2H3/t11-,12?,23?/m0/s1
InChIKeyJEGHEBGFPMNDNE-ZIRWKOIGSA-N
XLogP2.59
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6-Dimethyl-4-{[3-(trifluoromethyl)phenyl]sulfonyl}morpholine
CID 2818577
N-Methyl-N-[(oxan-4-YL)methyl]-4-(trifluoromethyl)benzene-1-sulfonamide
CID 91905233
N-Methyl-N-[(oxan-4-YL)methyl]-3-(trifluoromethyl)benzene-1-sulfonamide
CID 91905256
2,6-Dimethyl-4-(4-methylphenyl)sulfonylmorpholine
CID 2832225
(3R)-1-azabicyclo[2.2.2]octan-3-yl 4-methylbenzene-1-sulfonate
CID 3246366
1-[(4-Methylphenyl)sulfonyl]-3-(trifluoromethyl)piperidine
CID 2929930
4-((2-Methoxyethoxy)methyl)-1-((4-(trifluoromethyl)phenyl)sulfonyl)piperidine
CID 49677834
4-Methoxy-1-((4-(trifluoromethyl)phenyl)sulfonyl)piperidine
CID 49720663
N-Methyl-N-[(4-methyloxan-4-YL)methyl]-4-(trifluoromethyl)benzene-1-sulfonamide
CID 71686952
1-(4-((4-(Trifluoromethyl)phenyl)sulfonyl)piperazin-1-yl)propan-2-ol
CID 71783551
4-(Methylsulfonyl)-1-((4-(trifluoromethyl)phenyl)sulfonyl)piperidine
CID 71805726
3-Fluoro-N,4-dimethyl-N-[(oxan-4-YL)methyl]benzene-1-sulfonamide
CID 91905243

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate?
The IUPAC name of [(5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate (CID 135033348) is [(5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate.
What is the SMILES notation for [(5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate?
The canonical SMILES for [(5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate is Cc1ccc(S(=O)(=O)N2CC(OS(=O)C(F)(F)F)C[C@H](C)C2)cc1.
What is the InChIKey of [(5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate?
The InChIKey is JEGHEBGFPMNDNE-ZIRWKOIGSA-N. The full InChI is InChI=1S/C14H18F3NO4S2/c1-10-3-5-13(6-4-10)24(20,21)18-8-11(2)7-12(9-18)22-23(19)14(15,16)17/h3-6,11-12H,7-9H2,1-2H3/t11-,12?,23?/m0/s1.
What are the key properties of [(5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate?
[(5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate has a molecular weight of 385.43 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate is sourced from PubChem (CID 135033348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).