1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpyrrolidine

C12H16ClNO3S — CID 110757930

IUPAC1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpyrrolidine
SMILESCOc1cc(C)c(S(=O)(=O)N2CCCC2)cc1Cl
InChIInChI=1S/C12H16ClNO3S/c1-9-7-11(17-2)10(13)8-12(9)18(15,16)14-5-3-4-6-14/h7-8H,3-6H2,1-2H3
InChIKeyQYADRNGTCHSYMF-UHFFFAOYSA-N
MW289.78 g/mol
LogP2.44
Rot. Bonds3

About 1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpyrrolidine

1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpyrrolidine (PubChem CID 110757930) has the molecular formula C12H16ClNO3S and a molecular weight of 289.78 g/mol. Its IUPAC name is 1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpyrrolidine
PubChem CID110757930
Molecular FormulaC12H16ClNO3S
Molecular Weight289.78 g/mol
Exact Mass289.05
IUPAC Name1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpyrrolidine
SMILESCOc1cc(C)c(S(=O)(=O)N2CCCC2)cc1Cl
InChIInChI=1S/C12H16ClNO3S/c1-9-7-11(17-2)10(13)8-12(9)18(15,16)14-5-3-4-6-14/h7-8H,3-6H2,1-2H3
InChIKeyQYADRNGTCHSYMF-UHFFFAOYSA-N
XLogP2.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpyrrolidine?
The IUPAC name of 1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpyrrolidine (CID 110757930) is 1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpyrrolidine.
What is the SMILES notation for 1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpyrrolidine?
The canonical SMILES for 1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpyrrolidine is COc1cc(C)c(S(=O)(=O)N2CCCC2)cc1Cl.
What is the InChIKey of 1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpyrrolidine?
The InChIKey is QYADRNGTCHSYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3S/c1-9-7-11(17-2)10(13)8-12(9)18(15,16)14-5-3-4-6-14/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpyrrolidine?
1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpyrrolidine has a molecular weight of 289.78 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 110757930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).