4-[3-(4-chlorophenyl)sulfonylpropanoyl]-3,3-dimethylpiperazin-2-one

C15H19ClN2O4S — CID 16863857

IUPAC4-[3-(4-chlorophenyl)sulfonylpropanoyl]-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)CCS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H19ClN2O4S/c1-15(2)14(20)17-8-9-18(15)13(19)7-10-23(21,22)12-5-3-11(16)4-6-12/h3-6H,7-10H2,1-2H3,(H,17,20)
InChIKeyYMGWEBFQEYQCCD-UHFFFAOYSA-N
MW358.85 g/mol
LogP1.24
Rot. Bonds4

About 4-[3-(4-chlorophenyl)sulfonylpropanoyl]-3,3-dimethylpiperazin-2-one

4-[3-(4-chlorophenyl)sulfonylpropanoyl]-3,3-dimethylpiperazin-2-one (PubChem CID 16863857) has the molecular formula C15H19ClN2O4S and a molecular weight of 358.85 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)sulfonylpropanoyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)sulfonylpropanoyl]-3,3-dimethylpiperazin-2-one
PubChem CID16863857
Molecular FormulaC15H19ClN2O4S
Molecular Weight358.85 g/mol
Exact Mass358.08
IUPAC Name4-[3-(4-chlorophenyl)sulfonylpropanoyl]-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)CCS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H19ClN2O4S/c1-15(2)14(20)17-8-9-18(15)13(19)7-10-23(21,22)12-5-3-11(16)4-6-12/h3-6H,7-10H2,1-2H3,(H,17,20)
InChIKeyYMGWEBFQEYQCCD-UHFFFAOYSA-N
XLogP1.24
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(4-methoxyphenyl)sulfonylpropanoyl]-3,3-dimethylpiperazin-2-one
CID 16863885
4-[4-(benzenesulfonyl)butanoyl]-3,3-dimethylpiperazin-2-one
CID 16863880
4-(5-chloropentanoyl)-3,3-dimethylpiperazin-2-one
CID 63608228
3,3-dimethyl-4-(2-methylsulfonylacetyl)piperazin-2-one
CID 63938495
4-[3-(4-chlorophenyl)prop-2-enoyl]-3,3-dimethylpiperazin-2-one
CID 76995491
4-(7-aminoheptanoyl)-3,3-dimethylpiperazin-2-one;hydrochloride
CID 119775007
3,3-dimethyl-4-[3-(2-methylphenyl)propanoyl]piperazin-2-one
CID 63605872
3,3-dimethyl-4-(2-methylsulfanylacetyl)piperazin-2-one
CID 63606717
3,3-dimethyl-4-(2-phenylacetyl)piperazin-2-one
CID 16863839
4-[3-(ethylamino)propanoyl]-3,3-dimethylpiperazin-2-one
CID 63607222
4-[2-[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanylacetyl]-3,3-dimethylpiperazin-2-one
CID 3228882
N-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethyl]acetamide
CID 63605846

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)sulfonylpropanoyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-[3-(4-chlorophenyl)sulfonylpropanoyl]-3,3-dimethylpiperazin-2-one (CID 16863857) is 4-[3-(4-chlorophenyl)sulfonylpropanoyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-[3-(4-chlorophenyl)sulfonylpropanoyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-[3-(4-chlorophenyl)sulfonylpropanoyl]-3,3-dimethylpiperazin-2-one is CC1(C)C(=O)NCCN1C(=O)CCS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-[3-(4-chlorophenyl)sulfonylpropanoyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is YMGWEBFQEYQCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O4S/c1-15(2)14(20)17-8-9-18(15)13(19)7-10-23(21,22)12-5-3-11(16)4-6-12/h3-6H,7-10H2,1-2H3,(H,17,20).
What are the key properties of 4-[3-(4-chlorophenyl)sulfonylpropanoyl]-3,3-dimethylpiperazin-2-one?
4-[3-(4-chlorophenyl)sulfonylpropanoyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 358.85 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)sulfonylpropanoyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 16863857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).