2-(4-chlorophenyl)sulfanyl-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one

C17H25ClN2OS — CID 55378447

IUPAC2-(4-chlorophenyl)sulfanyl-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one
SMILESCC(C)CN1CCN(C(=O)C(C)Sc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H25ClN2OS/c1-13(2)12-19-8-10-20(11-9-19)17(21)14(3)22-16-6-4-15(18)5-7-16/h4-7,13-14H,8-12H2,1-3H3
InChIKeyWZQJEEKTUMKNQP-UHFFFAOYSA-N
MW340.92 g/mol
LogP3.62
Rot. Bonds5

About 2-(4-chlorophenyl)sulfanyl-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one

2-(4-chlorophenyl)sulfanyl-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one (PubChem CID 55378447) has the molecular formula C17H25ClN2OS and a molecular weight of 340.92 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one
PubChem CID55378447
Molecular FormulaC17H25ClN2OS
Molecular Weight340.92 g/mol
Exact Mass340.14
IUPAC Name2-(4-chlorophenyl)sulfanyl-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one
SMILESCC(C)CN1CCN(C(=O)C(C)Sc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H25ClN2OS/c1-13(2)12-19-8-10-20(11-9-19)17(21)14(3)22-16-6-4-15(18)5-7-16/h4-7,13-14H,8-12H2,1-3H3
InChIKeyWZQJEEKTUMKNQP-UHFFFAOYSA-N
XLogP3.62
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.92
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(azepan-1-yl)-2-(4-chlorophenyl)sulfanylpropan-1-one
CID 92662148
(2R)-2-(4-chlorophenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 785177
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylpropan-1-one
CID 10668383
ethyl 4-[2-(4-chlorophenyl)sulfanylpropanoyl]piperazine-1-carboxylate
CID 132899265
2-(4-chlorophenyl)sulfanyl-1-[4-(4-hydroxybenzoyl)piperazin-1-yl]propan-1-one
CID 86928896
4-chloro-N-[1-[4-(2-methylpropyl)piperazin-1-yl]-1-oxopropan-2-yl]benzamide
CID 112765552
1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidine-4-carboxamide
CID 3859595
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 46550455
1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 78882190
(2R)-2-(4-chlorophenyl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 987992
2-(4-chlorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 62916582
(2R)-2-(4-chlorophenyl)sulfanyl-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 27210102

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one (CID 55378447) is 2-(4-chlorophenyl)sulfanyl-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one is CC(C)CN1CCN(C(=O)C(C)Sc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one?
The InChIKey is WZQJEEKTUMKNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2OS/c1-13(2)12-19-8-10-20(11-9-19)17(21)14(3)22-16-6-4-15(18)5-7-16/h4-7,13-14H,8-12H2,1-3H3.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one?
2-(4-chlorophenyl)sulfanyl-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one has a molecular weight of 340.92 g/mol, XLogP of 3.62, 5 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-(2-methylpropyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 55378447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).