3-butyl-1-methyl-4-(4-pyridin-4-ylphenyl)sulfonylpiperazin-2-one

C20H25N3O3S — CID 171388196

IUPAC3-butyl-1-methyl-4-(4-pyridin-4-ylphenyl)sulfonylpiperazin-2-one
SMILESCCCCC1C(=O)N(C)CCN1S(=O)(=O)c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C20H25N3O3S/c1-3-4-5-19-20(24)22(2)14-15-23(19)27(25,26)18-8-6-16(7-9-18)17-10-12-21-13-11-17/h6-13,19H,3-5,14-15H2,1-2H3
InChIKeyIWXATAIIKUDBSX-UHFFFAOYSA-N
MW387.51 g/mol
LogP2.77
Rot. Bonds6

About 3-butyl-1-methyl-4-(4-pyridin-4-ylphenyl)sulfonylpiperazin-2-one

3-butyl-1-methyl-4-(4-pyridin-4-ylphenyl)sulfonylpiperazin-2-one (PubChem CID 171388196) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 3-butyl-1-methyl-4-(4-pyridin-4-ylphenyl)sulfonylpiperazin-2-one.

Molecular Properties

Compound Name3-butyl-1-methyl-4-(4-pyridin-4-ylphenyl)sulfonylpiperazin-2-one
PubChem CID171388196
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name3-butyl-1-methyl-4-(4-pyridin-4-ylphenyl)sulfonylpiperazin-2-one
SMILESCCCCC1C(=O)N(C)CCN1S(=O)(=O)c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C20H25N3O3S/c1-3-4-5-19-20(24)22(2)14-15-23(19)27(25,26)18-8-6-16(7-9-18)17-10-12-21-13-11-17/h6-13,19H,3-5,14-15H2,1-2H3
InChIKeyIWXATAIIKUDBSX-UHFFFAOYSA-N
XLogP2.77
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-butyl-1-methyl-4-(4-pyridin-4-ylphenyl)sulfonylpiperazin-2-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-butyl-1-methyl-4-(4-pyridin-4-ylphenyl)sulfonylpiperazin-2-one?
The IUPAC name of 3-butyl-1-methyl-4-(4-pyridin-4-ylphenyl)sulfonylpiperazin-2-one (CID 171388196) is 3-butyl-1-methyl-4-(4-pyridin-4-ylphenyl)sulfonylpiperazin-2-one.
What is the SMILES notation for 3-butyl-1-methyl-4-(4-pyridin-4-ylphenyl)sulfonylpiperazin-2-one?
The canonical SMILES for 3-butyl-1-methyl-4-(4-pyridin-4-ylphenyl)sulfonylpiperazin-2-one is CCCCC1C(=O)N(C)CCN1S(=O)(=O)c1ccc(-c2ccncc2)cc1.
What is the InChIKey of 3-butyl-1-methyl-4-(4-pyridin-4-ylphenyl)sulfonylpiperazin-2-one?
The InChIKey is IWXATAIIKUDBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-3-4-5-19-20(24)22(2)14-15-23(19)27(25,26)18-8-6-16(7-9-18)17-10-12-21-13-11-17/h6-13,19H,3-5,14-15H2,1-2H3.
What are the key properties of 3-butyl-1-methyl-4-(4-pyridin-4-ylphenyl)sulfonylpiperazin-2-one?
3-butyl-1-methyl-4-(4-pyridin-4-ylphenyl)sulfonylpiperazin-2-one has a molecular weight of 387.51 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-methyl-4-(4-pyridin-4-ylphenyl)sulfonylpiperazin-2-one is sourced from PubChem (CID 171388196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).