(3R,4S)-3-(benzenesulfonyl)-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]thiolane 1,1-dioxide

C17H25NO4S2 — CID 20897773

IUPAC(3R,4S)-3-(benzenesulfonyl)-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]thiolane 1,1-dioxide
SMILESC[C@@H]1C[C@H](C)CN([C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C17H25NO4S2/c1-13-8-14(2)10-18(9-13)16-11-23(19,20)12-17(16)24(21,22)15-6-4-3-5-7-15/h3-7,13-14,16-17H,8-12H2,1-2H3/t13-,14+,16-,17-/m0/s1
InChIKeyMLBFLRPNYQDQOP-FSDCSDTHSA-N
MW371.52 g/mol
LogP1.60
Rot. Bonds3

About (3R,4S)-3-(benzenesulfonyl)-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]thiolane 1,1-dioxide

(3R,4S)-3-(benzenesulfonyl)-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]thiolane 1,1-dioxide (PubChem CID 20897773) has the molecular formula C17H25NO4S2 and a molecular weight of 371.52 g/mol. Its IUPAC name is (3R,4S)-3-(benzenesulfonyl)-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3R,4S)-3-(benzenesulfonyl)-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]thiolane 1,1-dioxide
PubChem CID20897773
Molecular FormulaC17H25NO4S2
Molecular Weight371.52 g/mol
Exact Mass371.12
IUPAC Name(3R,4S)-3-(benzenesulfonyl)-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]thiolane 1,1-dioxide
SMILESC[C@@H]1C[C@H](C)CN([C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C17H25NO4S2/c1-13-8-14(2)10-18(9-13)16-11-23(19,20)12-17(16)24(21,22)15-6-4-3-5-7-15/h3-7,13-14,16-17H,8-12H2,1-2H3/t13-,14+,16-,17-/m0/s1
InChIKeyMLBFLRPNYQDQOP-FSDCSDTHSA-N
XLogP1.60
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 51.60
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-[(3S,5R)-3,5-dimethylpiperidin-1-yl]thiolane 1,1-dioxide?
The IUPAC name of (3R,4S)-3-(benzenesulfonyl)-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]thiolane 1,1-dioxide (CID 20897773) is (3R,4S)-3-(benzenesulfonyl)-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for (3R,4S)-3-(benzenesulfonyl)-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for (3R,4S)-3-(benzenesulfonyl)-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]thiolane 1,1-dioxide is C[C@@H]1C[C@H](C)CN([C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of (3R,4S)-3-(benzenesulfonyl)-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]thiolane 1,1-dioxide?
The InChIKey is MLBFLRPNYQDQOP-FSDCSDTHSA-N. The full InChI is InChI=1S/C17H25NO4S2/c1-13-8-14(2)10-18(9-13)16-11-23(19,20)12-17(16)24(21,22)15-6-4-3-5-7-15/h3-7,13-14,16-17H,8-12H2,1-2H3/t13-,14+,16-,17-/m0/s1.
What are the key properties of (3R,4S)-3-(benzenesulfonyl)-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]thiolane 1,1-dioxide?
(3R,4S)-3-(benzenesulfonyl)-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]thiolane 1,1-dioxide has a molecular weight of 371.52 g/mol, XLogP of 1.60, 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-[(3S,5R)-3,5-dimethylpiperidin-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 20897773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).