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

C17H25NO5S2 — CID 22695505

IUPAC3-(2-methoxy-4,5-dimethylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)C1CS(=O)(=O)CC1N1CCCC1
InChIInChI=1S/C17H25NO5S2/c1-12-8-15(23-3)16(9-13(12)2)25(21,22)17-11-24(19,20)10-14(17)18-6-4-5-7-18/h8-9,14,17H,4-7,10-11H2,1-3H3
InChIKeyUOHYJZNFXCDKOI-UHFFFAOYSA-N
MW387.52 g/mol
LogP1.35
Rot. Bonds4

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

3-(2-methoxy-4,5-dimethylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide (PubChem CID 22695505) has the molecular formula C17H25NO5S2 and a molecular weight of 387.52 g/mol. Its IUPAC name is 3-(2-methoxy-4,5-dimethylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide.

Molecular Properties

Compound Name3-(2-methoxy-4,5-dimethylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide
PubChem CID22695505
Molecular FormulaC17H25NO5S2
Molecular Weight387.52 g/mol
Exact Mass387.12
IUPAC Name3-(2-methoxy-4,5-dimethylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)C1CS(=O)(=O)CC1N1CCCC1
InChIInChI=1S/C17H25NO5S2/c1-12-8-15(23-3)16(9-13(12)2)25(21,22)17-11-24(19,20)10-14(17)18-6-4-5-7-18/h8-9,14,17H,4-7,10-11H2,1-3H3
InChIKeyUOHYJZNFXCDKOI-UHFFFAOYSA-N
XLogP1.35
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-4,5-dimethylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide?
The IUPAC name of 3-(2-methoxy-4,5-dimethylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide (CID 22695505) is 3-(2-methoxy-4,5-dimethylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide.
What is the SMILES notation for 3-(2-methoxy-4,5-dimethylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide?
The canonical SMILES for 3-(2-methoxy-4,5-dimethylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide is COc1cc(C)c(C)cc1S(=O)(=O)C1CS(=O)(=O)CC1N1CCCC1.
What is the InChIKey of 3-(2-methoxy-4,5-dimethylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide?
The InChIKey is UOHYJZNFXCDKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5S2/c1-12-8-15(23-3)16(9-13(12)2)25(21,22)17-11-24(19,20)10-14(17)18-6-4-5-7-18/h8-9,14,17H,4-7,10-11H2,1-3H3.
What are the key properties of 3-(2-methoxy-4,5-dimethylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide?
3-(2-methoxy-4,5-dimethylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide has a molecular weight of 387.52 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-4,5-dimethylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide is sourced from PubChem (CID 22695505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).