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

C17H23ClN2O3S — CID 136511944

IUPAC1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone
SMILESCS(=O)(=O)CC1(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)CC1
InChIInChI=1S/C17H23ClN2O3S/c1-24(22,23)13-17(5-6-17)12-16(21)20-9-7-19(8-10-20)15-4-2-3-14(18)11-15/h2-4,11H,5-10,12-13H2,1H3
InChIKeyPAYTWIUAPKYRTC-UHFFFAOYSA-N
MW370.90 g/mol
LogP2.20
Rot. Bonds5

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

1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone (PubChem CID 136511944) has the molecular formula C17H23ClN2O3S and a molecular weight of 370.90 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone
PubChem CID136511944
Molecular FormulaC17H23ClN2O3S
Molecular Weight370.90 g/mol
Exact Mass370.11
IUPAC Name1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone
SMILESCS(=O)(=O)CC1(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)CC1
InChIInChI=1S/C17H23ClN2O3S/c1-24(22,23)13-17(5-6-17)12-16(21)20-9-7-19(8-10-20)15-4-2-3-14(18)11-15/h2-4,11H,5-10,12-13H2,1H3
InChIKeyPAYTWIUAPKYRTC-UHFFFAOYSA-N
XLogP2.20
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.90
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide
CID 30464624
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 134059598
1-(4-acetylpiperazin-1-yl)-3-[4-(3-chlorophenyl)piperazin-1-yl]propane-1,3-dione
CID 108944892
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941987
4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 851796
3-[4-(3-chlorophenyl)piperazin-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 109017492
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2,5-dichlorophenyl)methanesulfonamide
CID 982842
[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]urea
CID 9208338
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methylpropanamide
CID 51108233
3-(benzenesulfonyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one
CID 2424550
2-[(4-chlorophenyl)methylsulfonyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 17225044
1-[4-(3-chlorophenyl)piperazin-1-yl]-5-hydroxypentan-1-one
CID 79016503

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone?
The IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone (CID 136511944) is 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone.
What is the SMILES notation for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone?
The canonical SMILES for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone is CS(=O)(=O)CC1(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)CC1.
What is the InChIKey of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone?
The InChIKey is PAYTWIUAPKYRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O3S/c1-24(22,23)13-17(5-6-17)12-16(21)20-9-7-19(8-10-20)15-4-2-3-14(18)11-15/h2-4,11H,5-10,12-13H2,1H3.
What are the key properties of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone?
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone has a molecular weight of 370.90 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone is sourced from PubChem (CID 136511944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).