3-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one

C18H26ClN3O4S — CID 91913071

IUPAC3-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
SMILESCOCCN1CCC(N2CCN(S(=O)(=O)c3ccc(C)c(Cl)c3)CC2)C1=O
InChIInChI=1S/C18H26ClN3O4S/c1-14-3-4-15(13-16(14)19)27(24,25)22-9-7-20(8-10-22)17-5-6-21(18(17)23)11-12-26-2/h3-4,13,17H,5-12H2,1-2H3
InChIKeyIOPPPMGXTVITDV-UHFFFAOYSA-N
MW415.94 g/mol
LogP1.20
Rot. Bonds6

About 3-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one

3-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one (PubChem CID 91913071) has the molecular formula C18H26ClN3O4S and a molecular weight of 415.94 g/mol. Its IUPAC name is 3-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
PubChem CID91913071
Molecular FormulaC18H26ClN3O4S
Molecular Weight415.94 g/mol
Exact Mass415.13
IUPAC Name3-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
SMILESCOCCN1CCC(N2CCN(S(=O)(=O)c3ccc(C)c(Cl)c3)CC2)C1=O
InChIInChI=1S/C18H26ClN3O4S/c1-14-3-4-15(13-16(14)19)27(24,25)22-9-7-20(8-10-22)17-5-6-21(18(17)23)11-12-26-2/h3-4,13,17H,5-12H2,1-2H3
InChIKeyIOPPPMGXTVITDV-UHFFFAOYSA-N
XLogP1.20
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.94
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The IUPAC name of 3-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one (CID 91913071) is 3-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The canonical SMILES for 3-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one is COCCN1CCC(N2CCN(S(=O)(=O)c3ccc(C)c(Cl)c3)CC2)C1=O.
What is the InChIKey of 3-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The InChIKey is IOPPPMGXTVITDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O4S/c1-14-3-4-15(13-16(14)19)27(24,25)22-9-7-20(8-10-22)17-5-6-21(18(17)23)11-12-26-2/h3-4,13,17H,5-12H2,1-2H3.
What are the key properties of 3-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
3-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one has a molecular weight of 415.94 g/mol, XLogP of 1.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one is sourced from PubChem (CID 91913071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).