(3S,4R)-3-(4-benzylpiperidin-1-yl)-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide

C20H25NO4S3 — CID 21005923

IUPAC(3S,4R)-3-(4-benzylpiperidin-1-yl)-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide
SMILESO=S1(=O)C[C@H](N2CCC(Cc3ccccc3)CC2)[C@@H](S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C20H25NO4S3/c22-27(23)14-18(19(15-27)28(24,25)20-7-4-12-26-20)21-10-8-17(9-11-21)13-16-5-2-1-3-6-16/h1-7,12,17-19H,8-11,13-15H2/t18-,19-/m0/s1
InChIKeyWILHBFDMNKIULB-OALUTQOASA-N
MW439.62 g/mol
LogP2.64
Rot. Bonds5

About (3S,4R)-3-(4-benzylpiperidin-1-yl)-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide

(3S,4R)-3-(4-benzylpiperidin-1-yl)-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide (PubChem CID 21005923) has the molecular formula C20H25NO4S3 and a molecular weight of 439.62 g/mol. Its IUPAC name is (3S,4R)-3-(4-benzylpiperidin-1-yl)-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S,4R)-3-(4-benzylpiperidin-1-yl)-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide
PubChem CID21005923
Molecular FormulaC20H25NO4S3
Molecular Weight439.62 g/mol
Exact Mass439.09
IUPAC Name(3S,4R)-3-(4-benzylpiperidin-1-yl)-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide
SMILESO=S1(=O)C[C@H](N2CCC(Cc3ccccc3)CC2)[C@@H](S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C20H25NO4S3/c22-27(23)14-18(19(15-27)28(24,25)20-7-4-12-26-20)21-10-8-17(9-11-21)13-16-5-2-1-3-6-16/h1-7,12,17-19H,8-11,13-15H2/t18-,19-/m0/s1
InChIKeyWILHBFDMNKIULB-OALUTQOASA-N
XLogP2.64
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.62
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4S)-3-(4-benzylpiperidin-1-yl)-4-(4-ethylphenyl)sulfonylthiolane 1,1-dioxide
CID 51834795
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
ethyl 1-[(3R,4S)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]piperidine-4-carboxylate
CID 124654746
(3S,4R)-3-[4-(2-fluorophenyl)piperazin-1-yl]-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide
CID 20897711
(3R,4S)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide
CID 125345847
(3R,4S)-3-(benzenesulfonyl)-4-(4-methylpiperidin-1-yl)thiolane 1,1-dioxide
CID 20897733
(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
N-[3-(4-benzylpiperidin-1-yl)propyl]-N-phenylthiophene-2-sulfonamide
CID 22026025
1-[(3S,4R)-4-thiophen-2-ylsulfonylthiolan-3-yl]pyrrolidine;dihydrate
CID 142599479
(2S,3S)-2-benzyl-1-thiophen-2-ylsulfonylpyrrolidin-3-ol
CID 97470418

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(4-benzylpiperidin-1-yl)-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide?
The IUPAC name of (3S,4R)-3-(4-benzylpiperidin-1-yl)-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide (CID 21005923) is (3S,4R)-3-(4-benzylpiperidin-1-yl)-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide.
What is the SMILES notation for (3S,4R)-3-(4-benzylpiperidin-1-yl)-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide?
The canonical SMILES for (3S,4R)-3-(4-benzylpiperidin-1-yl)-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide is O=S1(=O)C[C@H](N2CCC(Cc3ccccc3)CC2)[C@@H](S(=O)(=O)c2cccs2)C1.
What is the InChIKey of (3S,4R)-3-(4-benzylpiperidin-1-yl)-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide?
The InChIKey is WILHBFDMNKIULB-OALUTQOASA-N. The full InChI is InChI=1S/C20H25NO4S3/c22-27(23)14-18(19(15-27)28(24,25)20-7-4-12-26-20)21-10-8-17(9-11-21)13-16-5-2-1-3-6-16/h1-7,12,17-19H,8-11,13-15H2/t18-,19-/m0/s1.
What are the key properties of (3S,4R)-3-(4-benzylpiperidin-1-yl)-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide?
(3S,4R)-3-(4-benzylpiperidin-1-yl)-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide has a molecular weight of 439.62 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(4-benzylpiperidin-1-yl)-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide is sourced from PubChem (CID 21005923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).