(3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-piperidin-1-ylthiolane 1,1-dioxide

C16H22FNO4S2 — CID 20897966

IUPAC(3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-piperidin-1-ylthiolane 1,1-dioxide
SMILESCc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCCCC2)ccc1F
InChIInChI=1S/C16H22FNO4S2/c1-12-9-13(5-6-14(12)17)24(21,22)16-11-23(19,20)10-15(16)18-7-3-2-4-8-18/h5-6,9,15-16H,2-4,7-8,10-11H2,1H3/t15-,16-/m0/s1
InChIKeyPNDCPCZSXZVSDQ-HOTGVXAUSA-N
MW375.49 g/mol
LogP1.56
Rot. Bonds3

About (3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-piperidin-1-ylthiolane 1,1-dioxide

(3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-piperidin-1-ylthiolane 1,1-dioxide (PubChem CID 20897966) has the molecular formula C16H22FNO4S2 and a molecular weight of 375.49 g/mol. Its IUPAC name is (3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-piperidin-1-ylthiolane 1,1-dioxide.

Molecular Properties

Compound Name(3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-piperidin-1-ylthiolane 1,1-dioxide
PubChem CID20897966
Molecular FormulaC16H22FNO4S2
Molecular Weight375.49 g/mol
Exact Mass375.10
IUPAC Name(3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-piperidin-1-ylthiolane 1,1-dioxide
SMILESCc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCCCC2)ccc1F
InChIInChI=1S/C16H22FNO4S2/c1-12-9-13(5-6-14(12)17)24(21,22)16-11-23(19,20)10-15(16)18-7-3-2-4-8-18/h5-6,9,15-16H,2-4,7-8,10-11H2,1H3/t15-,16-/m0/s1
InChIKeyPNDCPCZSXZVSDQ-HOTGVXAUSA-N
XLogP1.56
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-piperidin-1-ylthiolane 1,1-dioxide?
The IUPAC name of (3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-piperidin-1-ylthiolane 1,1-dioxide (CID 20897966) is (3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-piperidin-1-ylthiolane 1,1-dioxide.
What is the SMILES notation for (3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-piperidin-1-ylthiolane 1,1-dioxide?
The canonical SMILES for (3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-piperidin-1-ylthiolane 1,1-dioxide is Cc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCCCC2)ccc1F.
What is the InChIKey of (3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-piperidin-1-ylthiolane 1,1-dioxide?
The InChIKey is PNDCPCZSXZVSDQ-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H22FNO4S2/c1-12-9-13(5-6-14(12)17)24(21,22)16-11-23(19,20)10-15(16)18-7-3-2-4-8-18/h5-6,9,15-16H,2-4,7-8,10-11H2,1H3/t15-,16-/m0/s1.
What are the key properties of (3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-piperidin-1-ylthiolane 1,1-dioxide?
(3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-piperidin-1-ylthiolane 1,1-dioxide has a molecular weight of 375.49 g/mol, XLogP of 1.56, 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-piperidin-1-ylthiolane 1,1-dioxide is sourced from PubChem (CID 20897966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).