3-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazin-1-yl)-1-pyrrolidin-1-ylpropan-2-one

C18H25Cl2N3O3S — CID 18519405

IUPAC3-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazin-1-yl)-1-pyrrolidin-1-ylpropan-2-one
SMILESCS(=O)(=O)N1CCN(C(C(=O)Cc2ccc(Cl)c(Cl)c2)N2CCCC2)CC1
InChIInChI=1S/C18H25Cl2N3O3S/c1-27(25,26)23-10-8-22(9-11-23)18(21-6-2-3-7-21)17(24)13-14-4-5-15(19)16(20)12-14/h4-5,12,18H,2-3,6-11,13H2,1H3
InChIKeyDENCLWKDGREAAE-UHFFFAOYSA-N
MW434.39 g/mol
LogP2.10
Rot. Bonds6

About 3-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazin-1-yl)-1-pyrrolidin-1-ylpropan-2-one

3-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazin-1-yl)-1-pyrrolidin-1-ylpropan-2-one (PubChem CID 18519405) has the molecular formula C18H25Cl2N3O3S and a molecular weight of 434.39 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazin-1-yl)-1-pyrrolidin-1-ylpropan-2-one.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazin-1-yl)-1-pyrrolidin-1-ylpropan-2-one
PubChem CID18519405
Molecular FormulaC18H25Cl2N3O3S
Molecular Weight434.39 g/mol
Exact Mass433.10
IUPAC Name3-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazin-1-yl)-1-pyrrolidin-1-ylpropan-2-one
SMILESCS(=O)(=O)N1CCN(C(C(=O)Cc2ccc(Cl)c(Cl)c2)N2CCCC2)CC1
InChIInChI=1S/C18H25Cl2N3O3S/c1-27(25,26)23-10-8-22(9-11-23)18(21-6-2-3-7-21)17(24)13-14-4-5-15(19)16(20)12-14/h4-5,12,18H,2-3,6-11,13H2,1H3
InChIKeyDENCLWKDGREAAE-UHFFFAOYSA-N
XLogP2.10
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.39
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazin-1-yl)-1-pyrrolidin-1-ylpropan-2-one?
The IUPAC name of 3-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazin-1-yl)-1-pyrrolidin-1-ylpropan-2-one (CID 18519405) is 3-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazin-1-yl)-1-pyrrolidin-1-ylpropan-2-one.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazin-1-yl)-1-pyrrolidin-1-ylpropan-2-one?
The canonical SMILES for 3-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazin-1-yl)-1-pyrrolidin-1-ylpropan-2-one is CS(=O)(=O)N1CCN(C(C(=O)Cc2ccc(Cl)c(Cl)c2)N2CCCC2)CC1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazin-1-yl)-1-pyrrolidin-1-ylpropan-2-one?
The InChIKey is DENCLWKDGREAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25Cl2N3O3S/c1-27(25,26)23-10-8-22(9-11-23)18(21-6-2-3-7-21)17(24)13-14-4-5-15(19)16(20)12-14/h4-5,12,18H,2-3,6-11,13H2,1H3.
What are the key properties of 3-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazin-1-yl)-1-pyrrolidin-1-ylpropan-2-one?
3-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazin-1-yl)-1-pyrrolidin-1-ylpropan-2-one has a molecular weight of 434.39 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazin-1-yl)-1-pyrrolidin-1-ylpropan-2-one is sourced from PubChem (CID 18519405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).