4-[3-(4-chlorophenyl)sulfanylpropanoyl]-3-methylpiperazine-2,6-dione

C14H15ClN2O3S — CID 66063090

IUPAC4-[3-(4-chlorophenyl)sulfanylpropanoyl]-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1C(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C14H15ClN2O3S/c1-9-14(20)16-12(18)8-17(9)13(19)6-7-21-11-4-2-10(15)3-5-11/h2-5,9H,6-8H2,1H3,(H,16,18,20)
InChIKeyGUDNGWHKYAXOHW-UHFFFAOYSA-N
MW326.81 g/mol
LogP1.70
Rot. Bonds4

About 4-[3-(4-chlorophenyl)sulfanylpropanoyl]-3-methylpiperazine-2,6-dione

4-[3-(4-chlorophenyl)sulfanylpropanoyl]-3-methylpiperazine-2,6-dione (PubChem CID 66063090) has the molecular formula C14H15ClN2O3S and a molecular weight of 326.81 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)sulfanylpropanoyl]-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)sulfanylpropanoyl]-3-methylpiperazine-2,6-dione
PubChem CID66063090
Molecular FormulaC14H15ClN2O3S
Molecular Weight326.81 g/mol
Exact Mass326.05
IUPAC Name4-[3-(4-chlorophenyl)sulfanylpropanoyl]-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1C(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C14H15ClN2O3S/c1-9-14(20)16-12(18)8-17(9)13(19)6-7-21-11-4-2-10(15)3-5-11/h2-5,9H,6-8H2,1H3,(H,16,18,20)
InChIKeyGUDNGWHKYAXOHW-UHFFFAOYSA-N
XLogP1.70
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-bromophenyl)sulfanylacetyl]-3-methylpiperazine-2,6-dione
CID 66062330
4-[2-(2,5-dichlorophenoxy)acetyl]-3-methylpiperazine-2,6-dione
CID 66061924
3-methyl-4-(2-methylsulfanylacetyl)piperazine-2,6-dione
CID 66063866
3-methyl-4-propanoylpiperazine-2,6-dione
CID 66061335
4-[3-(3-bromophenoxy)propanoyl]-3-methylpiperazine-2,6-dione
CID 66061582
(4R)-3-[3-(4-chlorophenyl)sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61144837
3-methyl-4-[2-(4-methylphenoxy)acetyl]piperazine-2,6-dione
CID 66063520
4-[2-(4-methoxyphenoxy)acetyl]-3-methylpiperazine-2,6-dione
CID 66060981
4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-3-methylpiperazine-2,6-dione
CID 66060966
3-(4-chlorophenyl)sulfanyl-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]propan-1-one
CID 79410640
4-(2,6-dichlorobenzoyl)-3-methylpiperazine-2,6-dione
CID 66062103
4-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-3-methylpiperazin-2-one
CID 63078512

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)sulfanylpropanoyl]-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-[3-(4-chlorophenyl)sulfanylpropanoyl]-3-methylpiperazine-2,6-dione (CID 66063090) is 4-[3-(4-chlorophenyl)sulfanylpropanoyl]-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-[3-(4-chlorophenyl)sulfanylpropanoyl]-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-[3-(4-chlorophenyl)sulfanylpropanoyl]-3-methylpiperazine-2,6-dione is CC1C(=O)NC(=O)CN1C(=O)CCSc1ccc(Cl)cc1.
What is the InChIKey of 4-[3-(4-chlorophenyl)sulfanylpropanoyl]-3-methylpiperazine-2,6-dione?
The InChIKey is GUDNGWHKYAXOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3S/c1-9-14(20)16-12(18)8-17(9)13(19)6-7-21-11-4-2-10(15)3-5-11/h2-5,9H,6-8H2,1H3,(H,16,18,20).
What are the key properties of 4-[3-(4-chlorophenyl)sulfanylpropanoyl]-3-methylpiperazine-2,6-dione?
4-[3-(4-chlorophenyl)sulfanylpropanoyl]-3-methylpiperazine-2,6-dione has a molecular weight of 326.81 g/mol, XLogP of 1.70, 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)sulfanylpropanoyl]-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 66063090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).