1-(4-methoxy-2,3-dimethylphenyl)sulfonylpyrrolidine

C13H19NO3S — CID 970938

IUPAC1-(4-methoxy-2,3-dimethylphenyl)sulfonylpyrrolidine
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)c(C)c1C
InChIInChI=1S/C13H19NO3S/c1-10-11(2)13(7-6-12(10)17-3)18(15,16)14-8-4-5-9-14/h6-7H,4-5,8-9H2,1-3H3
InChIKeyLNQKGNFEXBPNNA-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.10
Rot. Bonds3

About 1-(4-methoxy-2,3-dimethylphenyl)sulfonylpyrrolidine

1-(4-methoxy-2,3-dimethylphenyl)sulfonylpyrrolidine (PubChem CID 970938) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 1-(4-methoxy-2,3-dimethylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name1-(4-methoxy-2,3-dimethylphenyl)sulfonylpyrrolidine
PubChem CID970938
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name1-(4-methoxy-2,3-dimethylphenyl)sulfonylpyrrolidine
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)c(C)c1C
InChIInChI=1S/C13H19NO3S/c1-10-11(2)13(7-6-12(10)17-3)18(15,16)14-8-4-5-9-14/h6-7H,4-5,8-9H2,1-3H3
InChIKeyLNQKGNFEXBPNNA-UHFFFAOYSA-N
XLogP2.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-2,3-dimethylphenyl)sulfonylpyrrolidine?
The IUPAC name of 1-(4-methoxy-2,3-dimethylphenyl)sulfonylpyrrolidine (CID 970938) is 1-(4-methoxy-2,3-dimethylphenyl)sulfonylpyrrolidine.
What is the SMILES notation for 1-(4-methoxy-2,3-dimethylphenyl)sulfonylpyrrolidine?
The canonical SMILES for 1-(4-methoxy-2,3-dimethylphenyl)sulfonylpyrrolidine is COc1ccc(S(=O)(=O)N2CCCC2)c(C)c1C.
What is the InChIKey of 1-(4-methoxy-2,3-dimethylphenyl)sulfonylpyrrolidine?
The InChIKey is LNQKGNFEXBPNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-10-11(2)13(7-6-12(10)17-3)18(15,16)14-8-4-5-9-14/h6-7H,4-5,8-9H2,1-3H3.
What are the key properties of 1-(4-methoxy-2,3-dimethylphenyl)sulfonylpyrrolidine?
1-(4-methoxy-2,3-dimethylphenyl)sulfonylpyrrolidine has a molecular weight of 269.37 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-2,3-dimethylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 970938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).