(3S,4S)-3-(4-benzylpiperidin-1-yl)-4-(4-ethylphenyl)sulfonylthiolane 1,1-dioxide

C24H31NO4S2 — CID 51834795

IUPAC(3S,4S)-3-(4-benzylpiperidin-1-yl)-4-(4-ethylphenyl)sulfonylthiolane 1,1-dioxide
SMILESCCc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@@H]2N2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C24H31NO4S2/c1-2-19-8-10-22(11-9-19)31(28,29)24-18-30(26,27)17-23(24)25-14-12-21(13-15-25)16-20-6-4-3-5-7-20/h3-11,21,23-24H,2,12-18H2,1H3/t23-,24+/m0/s1
InChIKeyNSTXCZIEHCQFGE-BJKOFHAPSA-N
MW461.65 g/mol
LogP3.14
Rot. Bonds6

About (3S,4S)-3-(4-benzylpiperidin-1-yl)-4-(4-ethylphenyl)sulfonylthiolane 1,1-dioxide

(3S,4S)-3-(4-benzylpiperidin-1-yl)-4-(4-ethylphenyl)sulfonylthiolane 1,1-dioxide (PubChem CID 51834795) has the molecular formula C24H31NO4S2 and a molecular weight of 461.65 g/mol. Its IUPAC name is (3S,4S)-3-(4-benzylpiperidin-1-yl)-4-(4-ethylphenyl)sulfonylthiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S,4S)-3-(4-benzylpiperidin-1-yl)-4-(4-ethylphenyl)sulfonylthiolane 1,1-dioxide
PubChem CID51834795
Molecular FormulaC24H31NO4S2
Molecular Weight461.65 g/mol
Exact Mass461.17
IUPAC Name(3S,4S)-3-(4-benzylpiperidin-1-yl)-4-(4-ethylphenyl)sulfonylthiolane 1,1-dioxide
SMILESCCc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@@H]2N2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C24H31NO4S2/c1-2-19-8-10-22(11-9-19)31(28,29)24-18-30(26,27)17-23(24)25-14-12-21(13-15-25)16-20-6-4-3-5-7-20/h3-11,21,23-24H,2,12-18H2,1H3/t23-,24+/m0/s1
InChIKeyNSTXCZIEHCQFGE-BJKOFHAPSA-N
XLogP3.14
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.65
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-3-(4-ethylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)thiolane 1,1-dioxide
CID 39774449
(3S,4R)-3-(4-benzylpiperidin-1-yl)-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide
CID 21005923
(3R,4S)-3-(benzenesulfonyl)-4-(4-benzylpiperazin-1-yl)thiolane 1,1-dioxide
CID 20897764
1-[(3S,4R)-4-(benzenesulfonyl)-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide
CID 20897767
(3R,4S)-3-(4-ethylphenyl)sulfonyl-4-(2-methyl-4,5-dihydroimidazol-1-yl)thiolane 1,1-dioxide
CID 21006379
(3S,4R)-3-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide
CID 124654948
(3R,4S)-3-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide
CID 20897800
3-(4-methylphenyl)sulfonyl-4-morpholin-4-ylthiolane 1,1-dioxide
CID 56692775
(3R,4S)-3-(benzenesulfonyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide
CID 20897766
ethyl 1-[4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate
CID 74478484
(3R,4S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)sulfonylthiolane 1,1-dioxide
CID 124655721
1-[4-[(3R,4S)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone
CID 124647908

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(4-benzylpiperidin-1-yl)-4-(4-ethylphenyl)sulfonylthiolane 1,1-dioxide?
The IUPAC name of (3S,4S)-3-(4-benzylpiperidin-1-yl)-4-(4-ethylphenyl)sulfonylthiolane 1,1-dioxide (CID 51834795) is (3S,4S)-3-(4-benzylpiperidin-1-yl)-4-(4-ethylphenyl)sulfonylthiolane 1,1-dioxide.
What is the SMILES notation for (3S,4S)-3-(4-benzylpiperidin-1-yl)-4-(4-ethylphenyl)sulfonylthiolane 1,1-dioxide?
The canonical SMILES for (3S,4S)-3-(4-benzylpiperidin-1-yl)-4-(4-ethylphenyl)sulfonylthiolane 1,1-dioxide is CCc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@@H]2N2CCC(Cc3ccccc3)CC2)cc1.
What is the InChIKey of (3S,4S)-3-(4-benzylpiperidin-1-yl)-4-(4-ethylphenyl)sulfonylthiolane 1,1-dioxide?
The InChIKey is NSTXCZIEHCQFGE-BJKOFHAPSA-N. The full InChI is InChI=1S/C24H31NO4S2/c1-2-19-8-10-22(11-9-19)31(28,29)24-18-30(26,27)17-23(24)25-14-12-21(13-15-25)16-20-6-4-3-5-7-20/h3-11,21,23-24H,2,12-18H2,1H3/t23-,24+/m0/s1.
What are the key properties of (3S,4S)-3-(4-benzylpiperidin-1-yl)-4-(4-ethylphenyl)sulfonylthiolane 1,1-dioxide?
(3S,4S)-3-(4-benzylpiperidin-1-yl)-4-(4-ethylphenyl)sulfonylthiolane 1,1-dioxide has a molecular weight of 461.65 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(4-benzylpiperidin-1-yl)-4-(4-ethylphenyl)sulfonylthiolane 1,1-dioxide is sourced from PubChem (CID 51834795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).