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

C16H23NO4S2 — CID 20897733

IUPAC(3R,4S)-3-(benzenesulfonyl)-4-(4-methylpiperidin-1-yl)thiolane 1,1-dioxide
SMILESCC1CCN([C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C16H23NO4S2/c1-13-7-9-17(10-8-13)15-11-22(18,19)12-16(15)23(20,21)14-5-3-2-4-6-14/h2-6,13,15-16H,7-12H2,1H3/t15-,16-/m0/s1
InChIKeyQVGUTDFEOFKXIU-HOTGVXAUSA-N
MW357.50 g/mol
LogP1.36
Rot. Bonds3

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

(3R,4S)-3-(benzenesulfonyl)-4-(4-methylpiperidin-1-yl)thiolane 1,1-dioxide (PubChem CID 20897733) has the molecular formula C16H23NO4S2 and a molecular weight of 357.50 g/mol. Its IUPAC name is (3R,4S)-3-(benzenesulfonyl)-4-(4-methylpiperidin-1-yl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3R,4S)-3-(benzenesulfonyl)-4-(4-methylpiperidin-1-yl)thiolane 1,1-dioxide
PubChem CID20897733
Molecular FormulaC16H23NO4S2
Molecular Weight357.50 g/mol
Exact Mass357.11
IUPAC Name(3R,4S)-3-(benzenesulfonyl)-4-(4-methylpiperidin-1-yl)thiolane 1,1-dioxide
SMILESCC1CCN([C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C16H23NO4S2/c1-13-7-9-17(10-8-13)15-11-22(18,19)12-16(15)23(20,21)14-5-3-2-4-6-14/h2-6,13,15-16H,7-12H2,1H3/t15-,16-/m0/s1
InChIKeyQVGUTDFEOFKXIU-HOTGVXAUSA-N
XLogP1.36
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(benzenesulfonyl)-4-(4-methylpiperidin-1-yl)thiolane 1,1-dioxide?
The IUPAC name of (3R,4S)-3-(benzenesulfonyl)-4-(4-methylpiperidin-1-yl)thiolane 1,1-dioxide (CID 20897733) is (3R,4S)-3-(benzenesulfonyl)-4-(4-methylpiperidin-1-yl)thiolane 1,1-dioxide.
What is the SMILES notation for (3R,4S)-3-(benzenesulfonyl)-4-(4-methylpiperidin-1-yl)thiolane 1,1-dioxide?
The canonical SMILES for (3R,4S)-3-(benzenesulfonyl)-4-(4-methylpiperidin-1-yl)thiolane 1,1-dioxide is CC1CCN([C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of (3R,4S)-3-(benzenesulfonyl)-4-(4-methylpiperidin-1-yl)thiolane 1,1-dioxide?
The InChIKey is QVGUTDFEOFKXIU-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H23NO4S2/c1-13-7-9-17(10-8-13)15-11-22(18,19)12-16(15)23(20,21)14-5-3-2-4-6-14/h2-6,13,15-16H,7-12H2,1H3/t15-,16-/m0/s1.
What are the key properties of (3R,4S)-3-(benzenesulfonyl)-4-(4-methylpiperidin-1-yl)thiolane 1,1-dioxide?
(3R,4S)-3-(benzenesulfonyl)-4-(4-methylpiperidin-1-yl)thiolane 1,1-dioxide has a molecular weight of 357.50 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(benzenesulfonyl)-4-(4-methylpiperidin-1-yl)thiolane 1,1-dioxide is sourced from PubChem (CID 20897733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).