2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone

C19H20Cl2N2OS — CID 55345654

IUPAC2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
SMILESO=C(CSCc1cccc(Cl)c1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H20Cl2N2OS/c20-16-4-1-3-15(11-16)13-25-14-19(24)23-9-7-22(8-10-23)18-6-2-5-17(21)12-18/h1-6,11-12H,7-10,13-14H2
InChIKeyKMHRLJXZNMGZIB-UHFFFAOYSA-N
MW395.36 g/mol
LogP4.58
Rot. Bonds5

About 2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone

2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone (PubChem CID 55345654) has the molecular formula C19H20Cl2N2OS and a molecular weight of 395.36 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
PubChem CID55345654
Molecular FormulaC19H20Cl2N2OS
Molecular Weight395.36 g/mol
Exact Mass394.07
IUPAC Name2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
SMILESO=C(CSCc1cccc(Cl)c1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H20Cl2N2OS/c20-16-4-1-3-15(11-16)13-25-14-19(24)23-9-7-22(8-10-23)18-6-2-5-17(21)12-18/h1-6,11-12H,7-10,13-14H2
InChIKeyKMHRLJXZNMGZIB-UHFFFAOYSA-N
XLogP4.58
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(2,6-dichlorophenyl)methylsulfanyl]ethanone
CID 126180006
2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone
CID 78778947
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 134059598
2-[(3-chlorophenyl)methylsulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 112791423
1-[4-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
CID 55452318
2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(furan-3-carbonyl)piperazin-1-yl]ethanone
CID 134021917
2-benzylsulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 4177185
2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 2090188
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941987
(3R)-1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid
CID 81127577
2-[4-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 86891190
2-[4-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-phenylacetamide
CID 31148775

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone (CID 55345654) is 2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone is O=C(CSCc1cccc(Cl)c1)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone?
The InChIKey is KMHRLJXZNMGZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2OS/c20-16-4-1-3-15(11-16)13-25-14-19(24)23-9-7-22(8-10-23)18-6-2-5-17(21)12-18/h1-6,11-12H,7-10,13-14H2.
What are the key properties of 2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone?
2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone has a molecular weight of 395.36 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 55345654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).