2-(2,5-dichlorophenyl)sulfanyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one

C16H22Cl2N2O3S2 — CID 56544883

IUPAC2-(2,5-dichlorophenyl)sulfanyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one
SMILESCC(Sc1cc(Cl)ccc1Cl)C(=O)N1CCN(CCS(C)(=O)=O)CC1
InChIInChI=1S/C16H22Cl2N2O3S2/c1-12(24-15-11-13(17)3-4-14(15)18)16(21)20-7-5-19(6-8-20)9-10-25(2,22)23/h3-4,11-12H,5-10H2,1-2H3
InChIKeyWXHWIFZNRTYZDY-UHFFFAOYSA-N
MW425.40 g/mol
LogP2.66
Rot. Bonds6

About 2-(2,5-dichlorophenyl)sulfanyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one

2-(2,5-dichlorophenyl)sulfanyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one (PubChem CID 56544883) has the molecular formula C16H22Cl2N2O3S2 and a molecular weight of 425.40 g/mol. Its IUPAC name is 2-(2,5-dichlorophenyl)sulfanyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(2,5-dichlorophenyl)sulfanyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one
PubChem CID56544883
Molecular FormulaC16H22Cl2N2O3S2
Molecular Weight425.40 g/mol
Exact Mass424.04
IUPAC Name2-(2,5-dichlorophenyl)sulfanyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one
SMILESCC(Sc1cc(Cl)ccc1Cl)C(=O)N1CCN(CCS(C)(=O)=O)CC1
InChIInChI=1S/C16H22Cl2N2O3S2/c1-12(24-15-11-13(17)3-4-14(15)18)16(21)20-7-5-19(6-8-20)9-10-25(2,22)23/h3-4,11-12H,5-10H2,1-2H3
InChIKeyWXHWIFZNRTYZDY-UHFFFAOYSA-N
XLogP2.66
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-bromophenyl)sulfanyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one
CID 56572168
2-(2,5-dichlorophenyl)sulfanyl-1-[4-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119562178
6-[2-(2,5-dichlorophenyl)sulfanylpropanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174589
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,5-dichlorophenyl)sulfanylpropan-1-one;hydrochloride
CID 119663326
2-(2,5-dichlorophenyl)sulfanyl-1-[2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]propan-1-one
CID 60530288
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dichlorophenyl)sulfanylpropan-1-one;hydrochloride
CID 119633007
2-(2,5-dichlorophenyl)sulfanyl-N-(2-piperazin-1-ylethyl)propanamide
CID 119447334
2-(2,5-dichlorophenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119540699
1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2,2-diphenylethanone
CID 95753443
3-(4-chloropyrazol-1-yl)-2-methyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one
CID 110281112
1-[4-[2-(2,4-dichlorophenyl)ethyl]piperazin-1-yl]-2-methylpropan-1-one
CID 113075198
2-(2-amino-4-chlorophenyl)sulfanyl-1-(azepan-1-yl)propan-1-one
CID 43117482

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichlorophenyl)sulfanyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-(2,5-dichlorophenyl)sulfanyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one (CID 56544883) is 2-(2,5-dichlorophenyl)sulfanyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(2,5-dichlorophenyl)sulfanyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(2,5-dichlorophenyl)sulfanyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one is CC(Sc1cc(Cl)ccc1Cl)C(=O)N1CCN(CCS(C)(=O)=O)CC1.
What is the InChIKey of 2-(2,5-dichlorophenyl)sulfanyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one?
The InChIKey is WXHWIFZNRTYZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2N2O3S2/c1-12(24-15-11-13(17)3-4-14(15)18)16(21)20-7-5-19(6-8-20)9-10-25(2,22)23/h3-4,11-12H,5-10H2,1-2H3.
What are the key properties of 2-(2,5-dichlorophenyl)sulfanyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one?
2-(2,5-dichlorophenyl)sulfanyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one has a molecular weight of 425.40 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichlorophenyl)sulfanyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 56544883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).