(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylbutan-1-one

C21H24Cl2N2OS — CID 28572840

IUPAC(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylbutan-1-one
SMILESCC[C@@H](Sc1ccc(Cl)cc1)C(=O)N1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C21H24Cl2N2OS/c1-3-20(27-18-8-6-16(22)7-9-18)21(26)25-12-10-24(11-13-25)19-14-17(23)5-4-15(19)2/h4-9,14,20H,3,10-13H2,1-2H3/t20-/m1/s1
InChIKeyXKOACZWTKQCTHK-HXUWFJFHSA-N
MW423.41 g/mol
LogP5.52
Rot. Bonds5

About (2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylbutan-1-one

(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylbutan-1-one (PubChem CID 28572840) has the molecular formula C21H24Cl2N2OS and a molecular weight of 423.41 g/mol. Its IUPAC name is (2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylbutan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylbutan-1-one
PubChem CID28572840
Molecular FormulaC21H24Cl2N2OS
Molecular Weight423.41 g/mol
Exact Mass422.10
IUPAC Name(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylbutan-1-one
SMILESCC[C@@H](Sc1ccc(Cl)cc1)C(=O)N1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C21H24Cl2N2OS/c1-3-20(27-18-8-6-16(22)7-9-18)21(26)25-12-10-24(11-13-25)19-14-17(23)5-4-15(19)2/h4-9,14,20H,3,10-13H2,1-2H3/t20-/m1/s1
InChIKeyXKOACZWTKQCTHK-HXUWFJFHSA-N
XLogP5.52
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.41
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 1081002
N-[(2R)-butan-2-yl]-4-(5-chloro-2-methylphenyl)piperazine-1-carboxamide
CID 51386952
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)butan-1-one
CID 43905979
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(2,4-dimethylphenoxy)butan-1-one
CID 132661393
3-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119829106
2-(4-chlorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)butan-1-one
CID 132760366
4-(5-chloro-2-methylphenyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 17424002
7-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]heptan-1-one
CID 119829060
ethyl 2-(4-chlorophenyl)sulfanylbutanoate
CID 11345949
ethyl 4-[2-(4-chlorophenyl)sulfanylpropanoyl]piperazine-1-carboxylate
CID 132899265
2-(4-chlorophenyl)sulfanylbutanamide
CID 43916551
(2R)-2-(4-chlorophenyl)sulfanylbutanamide
CID 38010728

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylbutan-1-one?
The IUPAC name of (2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylbutan-1-one (CID 28572840) is (2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylbutan-1-one.
What is the SMILES notation for (2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylbutan-1-one?
The canonical SMILES for (2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylbutan-1-one is CC[C@@H](Sc1ccc(Cl)cc1)C(=O)N1CCN(c2cc(Cl)ccc2C)CC1.
What is the InChIKey of (2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylbutan-1-one?
The InChIKey is XKOACZWTKQCTHK-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H24Cl2N2OS/c1-3-20(27-18-8-6-16(22)7-9-18)21(26)25-12-10-24(11-13-25)19-14-17(23)5-4-15(19)2/h4-9,14,20H,3,10-13H2,1-2H3/t20-/m1/s1.
What are the key properties of (2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylbutan-1-one?
(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylbutan-1-one has a molecular weight of 423.41 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylbutan-1-one is sourced from PubChem (CID 28572840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).