1-[2,5-dimethyl-4-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrrolidin-2-one

C18H26N2O3S — CID 71653940

IUPAC1-[2,5-dimethyl-4-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrrolidin-2-one
SMILESCc1cc(S(=O)(=O)N2CCCCC2C)c(C)cc1N1CCCC1=O
InChIInChI=1S/C18H26N2O3S/c1-13-12-17(24(22,23)20-10-5-4-7-15(20)3)14(2)11-16(13)19-9-6-8-18(19)21/h11-12,15H,4-10H2,1-3H3
InChIKeyXAKBMVVEBVZAFE-UHFFFAOYSA-N
MW350.48 g/mol
LogP2.99
Rot. Bonds3

About 1-[2,5-dimethyl-4-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrrolidin-2-one

1-[2,5-dimethyl-4-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrrolidin-2-one (PubChem CID 71653940) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is 1-[2,5-dimethyl-4-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2,5-dimethyl-4-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrrolidin-2-one
PubChem CID71653940
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Name1-[2,5-dimethyl-4-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrrolidin-2-one
SMILESCc1cc(S(=O)(=O)N2CCCCC2C)c(C)cc1N1CCCC1=O
InChIInChI=1S/C18H26N2O3S/c1-13-12-17(24(22,23)20-10-5-4-7-15(20)3)14(2)11-16(13)19-9-6-8-18(19)21/h11-12,15H,4-10H2,1-3H3
InChIKeyXAKBMVVEBVZAFE-UHFFFAOYSA-N
XLogP2.99
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-4-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrrolidin-2-one?
The IUPAC name of 1-[2,5-dimethyl-4-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrrolidin-2-one (CID 71653940) is 1-[2,5-dimethyl-4-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2,5-dimethyl-4-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2,5-dimethyl-4-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrrolidin-2-one is Cc1cc(S(=O)(=O)N2CCCCC2C)c(C)cc1N1CCCC1=O.
What is the InChIKey of 1-[2,5-dimethyl-4-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrrolidin-2-one?
The InChIKey is XAKBMVVEBVZAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-13-12-17(24(22,23)20-10-5-4-7-15(20)3)14(2)11-16(13)19-9-6-8-18(19)21/h11-12,15H,4-10H2,1-3H3.
What are the key properties of 1-[2,5-dimethyl-4-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrrolidin-2-one?
1-[2,5-dimethyl-4-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrrolidin-2-one has a molecular weight of 350.48 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-4-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrrolidin-2-one is sourced from PubChem (CID 71653940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).