(3S,4R)-3-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide

C15H21NO4S2 — CID 124654948

IUPAC(3S,4R)-3-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide
SMILESCc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2N2CCCC2)cc1
InChIInChI=1S/C15H21NO4S2/c1-12-4-6-13(7-5-12)22(19,20)15-11-21(17,18)10-14(15)16-8-2-3-9-16/h4-7,14-15H,2-3,8-11H2,1H3/t14-,15-/m1/s1
InChIKeyRNOQJLBRYXRZPS-HUUCEWRRSA-N
MW343.47 g/mol
LogP1.03
Rot. Bonds3

About (3S,4R)-3-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide

(3S,4R)-3-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide (PubChem CID 124654948) has the molecular formula C15H21NO4S2 and a molecular weight of 343.47 g/mol. Its IUPAC name is (3S,4R)-3-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S,4R)-3-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide
PubChem CID124654948
Molecular FormulaC15H21NO4S2
Molecular Weight343.47 g/mol
Exact Mass343.09
IUPAC Name(3S,4R)-3-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide
SMILESCc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2N2CCCC2)cc1
InChIInChI=1S/C15H21NO4S2/c1-12-4-6-13(7-5-12)22(19,20)15-11-21(17,18)10-14(15)16-8-2-3-9-16/h4-7,14-15H,2-3,8-11H2,1H3/t14-,15-/m1/s1
InChIKeyRNOQJLBRYXRZPS-HUUCEWRRSA-N
XLogP1.03
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(3S,4R)-3-(4-methylphenyl)sulfonyl-4-morpholin-4-ylthiolane 1,1-dioxide
CID 6552146
(3S,4R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylthiolane 1,1-dioxide
CID 20897840
(3R,4S)-3-(4-ethylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)thiolane 1,1-dioxide
CID 39774449
(3S,4R)-3-(4-chlorophenyl)sulfonyl-4-[4-(3-methylphenyl)piperazin-1-yl]thiolane 1,1-dioxide
CID 124655620
(3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-morpholin-4-ylthiolane 1,1-dioxide
CID 20897972
1-[4-[(3R,4S)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone
CID 124647908
ethyl 1-[4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate
CID 74478484
1-[(3S,4R)-4-(benzenesulfonyl)-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide
CID 20897767
(3R,4S)-3-(benzenesulfonyl)-4-(4-benzylpiperazin-1-yl)thiolane 1,1-dioxide
CID 20897764
(3S,4S)-3-(4-benzylpiperidin-1-yl)-4-(4-ethylphenyl)sulfonylthiolane 1,1-dioxide
CID 51834795

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide?
The IUPAC name of (3S,4R)-3-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide (CID 124654948) is (3S,4R)-3-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide.
What is the SMILES notation for (3S,4R)-3-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide?
The canonical SMILES for (3S,4R)-3-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide is Cc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2N2CCCC2)cc1.
What is the InChIKey of (3S,4R)-3-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide?
The InChIKey is RNOQJLBRYXRZPS-HUUCEWRRSA-N. The full InChI is InChI=1S/C15H21NO4S2/c1-12-4-6-13(7-5-12)22(19,20)15-11-21(17,18)10-14(15)16-8-2-3-9-16/h4-7,14-15H,2-3,8-11H2,1H3/t14-,15-/m1/s1.
What are the key properties of (3S,4R)-3-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide?
(3S,4R)-3-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide has a molecular weight of 343.47 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide is sourced from PubChem (CID 124654948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).