(3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)thiolane 1,1-dioxide

C17H24FNO4S2 — CID 20897968

IUPAC(3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)thiolane 1,1-dioxide
SMILESCc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCC(C)CC2)ccc1F
InChIInChI=1S/C17H24FNO4S2/c1-12-5-7-19(8-6-12)16-10-24(20,21)11-17(16)25(22,23)14-3-4-15(18)13(2)9-14/h3-4,9,12,16-17H,5-8,10-11H2,1-2H3/t16-,17-/m0/s1
InChIKeyCVEFEUKUDGPKHS-IRXDYDNUSA-N
MW389.51 g/mol
LogP1.81
Rot. Bonds3

About (3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)thiolane 1,1-dioxide

(3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)thiolane 1,1-dioxide (PubChem CID 20897968) has the molecular formula C17H24FNO4S2 and a molecular weight of 389.51 g/mol. Its IUPAC name is (3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)thiolane 1,1-dioxide
PubChem CID20897968
Molecular FormulaC17H24FNO4S2
Molecular Weight389.51 g/mol
Exact Mass389.11
IUPAC Name(3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)thiolane 1,1-dioxide
SMILESCc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCC(C)CC2)ccc1F
InChIInChI=1S/C17H24FNO4S2/c1-12-5-7-19(8-6-12)16-10-24(20,21)11-17(16)25(22,23)14-3-4-15(18)13(2)9-14/h3-4,9,12,16-17H,5-8,10-11H2,1-2H3/t16-,17-/m0/s1
InChIKeyCVEFEUKUDGPKHS-IRXDYDNUSA-N
XLogP1.81
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.51
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)thiolane 1,1-dioxide with MolForge

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Related Compounds

Pridopidine
CID 9795739
1-(2,4-Difluorophenethyl)-4-(4-fluorophenylsulfonyl)piperidine
CID 10861900
Ordopidine
CID 11701939
1-(2,4-Difluorophenethyl)-4-(phenylsulfonyl)piperidine
CID 9885465
Seridopidine
CID 11572784
1-(2-Cyclopropyl-ethyl)-4-(4-fluoro-benzenesulfonylmethyl)-piperidine
CID 15147198
1-Propyl-4-[3-(trifluoromethylsulfonyl)phenyl]piperidine
CID 22397831
1-{2-[(1,1-Dioxido-1-benzothien-3-yl)thio]ethyl}piperidine
CID 751563
4-(3-Cyclopentylsulfonylphenyl)-1-propylpiperidine
CID 71653289
N-[2-(4-fluorophenyl)sulfonylethyl]-N-methyl-2-phenylethanamine
CID 44211160
4-(4-fluorophenyl)sulfonyl-N-methyl-N-(2-phenylethyl)butan-1-amine
CID 44211161
1-[1-(2,4-Difluorophenyl)propan-2-yl]-4-fluoro-4-(4-fluorophenyl)sulfonylpiperidine
CID 44216201

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)thiolane 1,1-dioxide?
The IUPAC name of (3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)thiolane 1,1-dioxide (CID 20897968) is (3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)thiolane 1,1-dioxide.
What is the SMILES notation for (3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)thiolane 1,1-dioxide?
The canonical SMILES for (3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)thiolane 1,1-dioxide is Cc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCC(C)CC2)ccc1F.
What is the InChIKey of (3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)thiolane 1,1-dioxide?
The InChIKey is CVEFEUKUDGPKHS-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H24FNO4S2/c1-12-5-7-19(8-6-12)16-10-24(20,21)11-17(16)25(22,23)14-3-4-15(18)13(2)9-14/h3-4,9,12,16-17H,5-8,10-11H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of (3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)thiolane 1,1-dioxide?
(3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)thiolane 1,1-dioxide has a molecular weight of 389.51 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)thiolane 1,1-dioxide is sourced from PubChem (CID 20897968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).