2-(4-chlorophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone

C13H17ClN2OS — CID 674991

IUPAC2-(4-chlorophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CSc2ccc(Cl)cc2)CC1
InChIInChI=1S/C13H17ClN2OS/c1-15-6-8-16(9-7-15)13(17)10-18-12-4-2-11(14)3-5-12/h2-5H,6-10H2,1H3
InChIKeyKUAZQHGYNOLSOM-UHFFFAOYSA-N
MW284.81 g/mol
LogP2.21
Rot. Bonds3

About 2-(4-chlorophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone

2-(4-chlorophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 674991) has the molecular formula C13H17ClN2OS and a molecular weight of 284.81 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID674991
Molecular FormulaC13H17ClN2OS
Molecular Weight284.81 g/mol
Exact Mass284.08
IUPAC Name2-(4-chlorophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CSc2ccc(Cl)cc2)CC1
InChIInChI=1S/C13H17ClN2OS/c1-15-6-8-16(9-7-15)13(17)10-18-12-4-2-11(14)3-5-12/h2-5H,6-10H2,1H3
InChIKeyKUAZQHGYNOLSOM-UHFFFAOYSA-N
XLogP2.21
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[2-(2,5-Dichlorophenyl)sulfonylethyl]piperazin-1-yl]ethanone
CID 8904112
N-sec-Butyl-2-(4-chloro-phenylsulfanyl)-acetamide
CID 3139102
1-{3-[(4-Chlorophenyl)thio]propanoyl}azepane
CID 881444
Ethyl 4-(2-((4-chlorophenyl)thio)acetyl)piperazine-1-carboxylate
CID 805203
2-(4-Chlorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 875508
2-(2,4-dichlorophenyl)sulfanyl-N-(4-methylpiperazin-1-yl)acetamide
CID 2350217
2-[(4-chlorophenyl)sulfanyl]-N-ethylpropanamide
CID 2865304
N-{2-[(4-chlorophenyl)thio]ethyl}-2-(1-piperazinyl)acetamide hydrochloride
CID 2990458
1-[4-(4-Chlorophenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 4808770
2-Phenylsulfanyl-1-(4-prop-2-enylpiperazin-1-yl)ethanone
CID 6468301
2-((4-chlorophenyl)thio)-N-isobutylacetamide
CID 875637
2-((4-Chlorophenyl)thio)-1-morpholinoethan-1-one
CID 879920

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone (CID 674991) is 2-(4-chlorophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)CSc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is KUAZQHGYNOLSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2OS/c1-15-6-8-16(9-7-15)13(17)10-18-12-4-2-11(14)3-5-12/h2-5H,6-10H2,1H3.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone?
2-(4-chlorophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 284.81 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 674991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).