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

C15H21NO4S2 — CID 20897800

IUPAC(3R,4S)-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-/m0/s1
InChIKeyRNOQJLBRYXRZPS-GJZGRUSLSA-N
MW343.47 g/mol
LogP1.03
Rot. Bonds3

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

(3R,4S)-3-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide (PubChem CID 20897800) has the molecular formula C15H21NO4S2 and a molecular weight of 343.47 g/mol. Its IUPAC name is (3R,4S)-3-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide.

Molecular Properties

Compound Name(3R,4S)-3-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide
PubChem CID20897800
Molecular FormulaC15H21NO4S2
Molecular Weight343.47 g/mol
Exact Mass343.09
IUPAC Name(3R,4S)-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-/m0/s1
InChIKeyRNOQJLBRYXRZPS-GJZGRUSLSA-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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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide?
The IUPAC name of (3R,4S)-3-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide (CID 20897800) is (3R,4S)-3-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide.
What is the SMILES notation for (3R,4S)-3-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide?
The canonical SMILES for (3R,4S)-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 (3R,4S)-3-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide?
The InChIKey is RNOQJLBRYXRZPS-GJZGRUSLSA-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-/m0/s1.
What are the key properties of (3R,4S)-3-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide?
(3R,4S)-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 (3R,4S)-3-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide is sourced from PubChem (CID 20897800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).