(3R,4S)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide

C15H23NO4S3 — CID 125345847

IUPAC(3R,4S)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide
SMILESC[C@@H]1C[C@H](C)CN([C@@H]2CS(=O)(=O)C[C@H]2S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C15H23NO4S3/c1-11-6-12(2)8-16(7-11)13-9-22(17,18)10-14(13)23(19,20)15-4-3-5-21-15/h3-5,11-14H,6-10H2,1-2H3/t11-,12+,13-,14-/m1/s1
InChIKeyPWWCJURCQOTFKF-XJFOESAGSA-N
MW377.55 g/mol
LogP1.67
Rot. Bonds3

About (3R,4S)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide

(3R,4S)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide (PubChem CID 125345847) has the molecular formula C15H23NO4S3 and a molecular weight of 377.55 g/mol. Its IUPAC name is (3R,4S)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide.

Molecular Properties

Compound Name(3R,4S)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide
PubChem CID125345847
Molecular FormulaC15H23NO4S3
Molecular Weight377.55 g/mol
Exact Mass377.08
IUPAC Name(3R,4S)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide
SMILESC[C@@H]1C[C@H](C)CN([C@@H]2CS(=O)(=O)C[C@H]2S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C15H23NO4S3/c1-11-6-12(2)8-16(7-11)13-9-22(17,18)10-14(13)23(19,20)15-4-3-5-21-15/h3-5,11-14H,6-10H2,1-2H3/t11-,12+,13-,14-/m1/s1
InChIKeyPWWCJURCQOTFKF-XJFOESAGSA-N
XLogP1.67
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3S,4R)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]piperidine-4-carboxamide
CID 20897697
(3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide
CID 20897704
(3S,4R)-3-(4-benzylpiperidin-1-yl)-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide
CID 21005923
(3S,4R)-3-[4-(2-fluorophenyl)piperazin-1-yl]-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide
CID 20897711
ethyl 1-[(3R,4S)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]piperidine-4-carboxylate
CID 124654746
(3R,4S)-N-(3-methylbutyl)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine
CID 124647866
(3R,4S)-1,1-dioxo-N-pentyl-4-thiophen-2-ylsulfonylthiolan-3-amine
CID 124647869
(3R,4S)-3-(benzenesulfonyl)-4-(4-methylpiperidin-1-yl)thiolane 1,1-dioxide
CID 20897733
1-[(3S,4R)-4-thiophen-2-ylsulfonylthiolan-3-yl]pyrrolidine;dihydrate
CID 142599479
ethyl 2-[[(3S,4R)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]amino]acetate
CID 21005919
(3S,4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine
CID 20897700
4-[2-[[(3S,4R)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]amino]ethyl]benzenesulfonamide
CID 20897699

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide?
The IUPAC name of (3R,4S)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide (CID 125345847) is (3R,4S)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide.
What is the SMILES notation for (3R,4S)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide?
The canonical SMILES for (3R,4S)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide is C[C@@H]1C[C@H](C)CN([C@@H]2CS(=O)(=O)C[C@H]2S(=O)(=O)c2cccs2)C1.
What is the InChIKey of (3R,4S)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide?
The InChIKey is PWWCJURCQOTFKF-XJFOESAGSA-N. The full InChI is InChI=1S/C15H23NO4S3/c1-11-6-12(2)8-16(7-11)13-9-22(17,18)10-14(13)23(19,20)15-4-3-5-21-15/h3-5,11-14H,6-10H2,1-2H3/t11-,12+,13-,14-/m1/s1.
What are the key properties of (3R,4S)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide?
(3R,4S)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide has a molecular weight of 377.55 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide is sourced from PubChem (CID 125345847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).