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

C18H27NO4S2 — CID 39774449

IUPAC(3R,4S)-3-(4-ethylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)thiolane 1,1-dioxide
SMILESCCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCC(C)CC2)cc1
InChIInChI=1S/C18H27NO4S2/c1-3-15-4-6-16(7-5-15)25(22,23)18-13-24(20,21)12-17(18)19-10-8-14(2)9-11-19/h4-7,14,17-18H,3,8-13H2,1-2H3/t17-,18-/m0/s1
InChIKeyLGBZNIYANYEJKV-ROUUACIJSA-N
MW385.55 g/mol
LogP1.92
Rot. Bonds4

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

(3R,4S)-3-(4-ethylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)thiolane 1,1-dioxide (PubChem CID 39774449) has the molecular formula C18H27NO4S2 and a molecular weight of 385.55 g/mol. Its IUPAC name is (3R,4S)-3-(4-ethylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3R,4S)-3-(4-ethylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)thiolane 1,1-dioxide
PubChem CID39774449
Molecular FormulaC18H27NO4S2
Molecular Weight385.55 g/mol
Exact Mass385.14
IUPAC Name(3R,4S)-3-(4-ethylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)thiolane 1,1-dioxide
SMILESCCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCC(C)CC2)cc1
InChIInChI=1S/C18H27NO4S2/c1-3-15-4-6-16(7-5-15)25(22,23)18-13-24(20,21)12-17(18)19-10-8-14(2)9-11-19/h4-7,14,17-18H,3,8-13H2,1-2H3/t17-,18-/m0/s1
InChIKeyLGBZNIYANYEJKV-ROUUACIJSA-N
XLogP1.92
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 51.92
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-ethylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)thiolane 1,1-dioxide?
The IUPAC name of (3R,4S)-3-(4-ethylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)thiolane 1,1-dioxide (CID 39774449) is (3R,4S)-3-(4-ethylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)thiolane 1,1-dioxide.
What is the SMILES notation for (3R,4S)-3-(4-ethylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)thiolane 1,1-dioxide?
The canonical SMILES for (3R,4S)-3-(4-ethylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)thiolane 1,1-dioxide is CCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCC(C)CC2)cc1.
What is the InChIKey of (3R,4S)-3-(4-ethylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)thiolane 1,1-dioxide?
The InChIKey is LGBZNIYANYEJKV-ROUUACIJSA-N. The full InChI is InChI=1S/C18H27NO4S2/c1-3-15-4-6-16(7-5-15)25(22,23)18-13-24(20,21)12-17(18)19-10-8-14(2)9-11-19/h4-7,14,17-18H,3,8-13H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of (3R,4S)-3-(4-ethylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)thiolane 1,1-dioxide?
(3R,4S)-3-(4-ethylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)thiolane 1,1-dioxide has a molecular weight of 385.55 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(4-ethylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)thiolane 1,1-dioxide is sourced from PubChem (CID 39774449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).