1-tert-butyl-4-(3-chlorophenyl)sulfonylpiperazin-2-one

C14H19ClN2O3S — CID 110873723

IUPAC1-tert-butyl-4-(3-chlorophenyl)sulfonylpiperazin-2-one
SMILESCC(C)(C)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1=O
InChIInChI=1S/C14H19ClN2O3S/c1-14(2,3)17-8-7-16(10-13(17)18)21(19,20)12-6-4-5-11(15)9-12/h4-6,9H,7-8,10H2,1-3H3
InChIKeyRPYQLISBFPFKDJ-UHFFFAOYSA-N
MW330.84 g/mol
LogP1.97
Rot. Bonds2

About 1-tert-butyl-4-(3-chlorophenyl)sulfonylpiperazin-2-one

1-tert-butyl-4-(3-chlorophenyl)sulfonylpiperazin-2-one (PubChem CID 110873723) has the molecular formula C14H19ClN2O3S and a molecular weight of 330.84 g/mol. Its IUPAC name is 1-tert-butyl-4-(3-chlorophenyl)sulfonylpiperazin-2-one.

Molecular Properties

Compound Name1-tert-butyl-4-(3-chlorophenyl)sulfonylpiperazin-2-one
PubChem CID110873723
Molecular FormulaC14H19ClN2O3S
Molecular Weight330.84 g/mol
Exact Mass330.08
IUPAC Name1-tert-butyl-4-(3-chlorophenyl)sulfonylpiperazin-2-one
SMILESCC(C)(C)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1=O
InChIInChI=1S/C14H19ClN2O3S/c1-14(2,3)17-8-7-16(10-13(17)18)21(19,20)12-6-4-5-11(15)9-12/h4-6,9H,7-8,10H2,1-3H3
InChIKeyRPYQLISBFPFKDJ-UHFFFAOYSA-N
XLogP1.97
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-tert-butyl-4-(3-chlorophenyl)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 1-tert-butyl-4-(3-chlorophenyl)sulfonylpiperazin-2-one?
The IUPAC name of 1-tert-butyl-4-(3-chlorophenyl)sulfonylpiperazin-2-one (CID 110873723) is 1-tert-butyl-4-(3-chlorophenyl)sulfonylpiperazin-2-one.
What is the SMILES notation for 1-tert-butyl-4-(3-chlorophenyl)sulfonylpiperazin-2-one?
The canonical SMILES for 1-tert-butyl-4-(3-chlorophenyl)sulfonylpiperazin-2-one is CC(C)(C)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1=O.
What is the InChIKey of 1-tert-butyl-4-(3-chlorophenyl)sulfonylpiperazin-2-one?
The InChIKey is RPYQLISBFPFKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3S/c1-14(2,3)17-8-7-16(10-13(17)18)21(19,20)12-6-4-5-11(15)9-12/h4-6,9H,7-8,10H2,1-3H3.
What are the key properties of 1-tert-butyl-4-(3-chlorophenyl)sulfonylpiperazin-2-one?
1-tert-butyl-4-(3-chlorophenyl)sulfonylpiperazin-2-one has a molecular weight of 330.84 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(3-chlorophenyl)sulfonylpiperazin-2-one is sourced from PubChem (CID 110873723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).