3-(2-methoxy-5-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide

C16H23NO5S2 — CID 45370516

IUPAC3-(2-methoxy-5-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide
SMILESCOc1ccc(C)cc1S(=O)(=O)C1CS(=O)(=O)CC1N1CCCC1
InChIInChI=1S/C16H23NO5S2/c1-12-5-6-14(22-2)15(9-12)24(20,21)16-11-23(18,19)10-13(16)17-7-3-4-8-17/h5-6,9,13,16H,3-4,7-8,10-11H2,1-2H3
InChIKeyUGSQBUPRHHTFJR-UHFFFAOYSA-N
MW373.50 g/mol
LogP1.04
Rot. Bonds4

About 3-(2-methoxy-5-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide

3-(2-methoxy-5-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide (PubChem CID 45370516) has the molecular formula C16H23NO5S2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 3-(2-methoxy-5-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide.

Molecular Properties

Compound Name3-(2-methoxy-5-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide
PubChem CID45370516
Molecular FormulaC16H23NO5S2
Molecular Weight373.50 g/mol
Exact Mass373.10
IUPAC Name3-(2-methoxy-5-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide
SMILESCOc1ccc(C)cc1S(=O)(=O)C1CS(=O)(=O)CC1N1CCCC1
InChIInChI=1S/C16H23NO5S2/c1-12-5-6-14(22-2)15(9-12)24(20,21)16-11-23(18,19)10-13(16)17-7-3-4-8-17/h5-6,9,13,16H,3-4,7-8,10-11H2,1-2H3
InChIKeyUGSQBUPRHHTFJR-UHFFFAOYSA-N
XLogP1.04
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-5-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide?
The IUPAC name of 3-(2-methoxy-5-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide (CID 45370516) is 3-(2-methoxy-5-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide.
What is the SMILES notation for 3-(2-methoxy-5-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide?
The canonical SMILES for 3-(2-methoxy-5-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide is COc1ccc(C)cc1S(=O)(=O)C1CS(=O)(=O)CC1N1CCCC1.
What is the InChIKey of 3-(2-methoxy-5-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide?
The InChIKey is UGSQBUPRHHTFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5S2/c1-12-5-6-14(22-2)15(9-12)24(20,21)16-11-23(18,19)10-13(16)17-7-3-4-8-17/h5-6,9,13,16H,3-4,7-8,10-11H2,1-2H3.
What are the key properties of 3-(2-methoxy-5-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide?
3-(2-methoxy-5-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide has a molecular weight of 373.50 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-5-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide is sourced from PubChem (CID 45370516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).