3-[2-[4-(benzenesulfonyl)piperidin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one

C19H23N3O4S — CID 71808768

IUPAC3-[2-[4-(benzenesulfonyl)piperidin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one
SMILESCc1ncn(CC(=O)N2CCC(S(=O)(=O)c3ccccc3)CC2)c(=O)c1C
InChIInChI=1S/C19H23N3O4S/c1-14-15(2)20-13-22(19(14)24)12-18(23)21-10-8-17(9-11-21)27(25,26)16-6-4-3-5-7-16/h3-7,13,17H,8-12H2,1-2H3
InChIKeyIWKPIGSXQFQRRK-UHFFFAOYSA-N
MW389.48 g/mol
LogP1.33
Rot. Bonds4

About 3-[2-[4-(benzenesulfonyl)piperidin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one

3-[2-[4-(benzenesulfonyl)piperidin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one (PubChem CID 71808768) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is 3-[2-[4-(benzenesulfonyl)piperidin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[4-(benzenesulfonyl)piperidin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one
PubChem CID71808768
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Name3-[2-[4-(benzenesulfonyl)piperidin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one
SMILESCc1ncn(CC(=O)N2CCC(S(=O)(=O)c3ccccc3)CC2)c(=O)c1C
InChIInChI=1S/C19H23N3O4S/c1-14-15(2)20-13-22(19(14)24)12-18(23)21-10-8-17(9-11-21)27(25,26)16-6-4-3-5-7-16/h3-7,13,17H,8-12H2,1-2H3
InChIKeyIWKPIGSXQFQRRK-UHFFFAOYSA-N
XLogP1.33
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[2-[4-(benzenesulfonyl)piperidin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(benzenesulfonyl)piperidin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[2-[4-(benzenesulfonyl)piperidin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one (CID 71808768) is 3-[2-[4-(benzenesulfonyl)piperidin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[2-[4-(benzenesulfonyl)piperidin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[2-[4-(benzenesulfonyl)piperidin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one is Cc1ncn(CC(=O)N2CCC(S(=O)(=O)c3ccccc3)CC2)c(=O)c1C.
What is the InChIKey of 3-[2-[4-(benzenesulfonyl)piperidin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one?
The InChIKey is IWKPIGSXQFQRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-14-15(2)20-13-22(19(14)24)12-18(23)21-10-8-17(9-11-21)27(25,26)16-6-4-3-5-7-16/h3-7,13,17H,8-12H2,1-2H3.
What are the key properties of 3-[2-[4-(benzenesulfonyl)piperidin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one?
3-[2-[4-(benzenesulfonyl)piperidin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one has a molecular weight of 389.48 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(benzenesulfonyl)piperidin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 71808768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).