3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one

C19H27ClFN3O3S — CID 91913103

IUPAC3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one
SMILESCC(C)CCN1CCC(N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)C1=O
InChIInChI=1S/C19H27ClFN3O3S/c1-14(2)5-7-23-8-6-18(19(23)25)22-9-11-24(12-10-22)28(26,27)15-3-4-17(21)16(20)13-15/h3-4,13-14,18H,5-12H2,1-2H3
InChIKeyHOXDZHAEXCRUNH-UHFFFAOYSA-N
MW431.96 g/mol
LogP2.43
Rot. Bonds6

About 3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one

3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one (PubChem CID 91913103) has the molecular formula C19H27ClFN3O3S and a molecular weight of 431.96 g/mol. Its IUPAC name is 3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one
PubChem CID91913103
Molecular FormulaC19H27ClFN3O3S
Molecular Weight431.96 g/mol
Exact Mass431.14
IUPAC Name3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one
SMILESCC(C)CCN1CCC(N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)C1=O
InChIInChI=1S/C19H27ClFN3O3S/c1-14(2)5-7-23-8-6-18(19(23)25)22-9-11-24(12-10-22)28(26,27)15-3-4-17(21)16(20)13-15/h3-4,13-14,18H,5-12H2,1-2H3
InChIKeyHOXDZHAEXCRUNH-UHFFFAOYSA-N
XLogP2.43
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.96
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one?
The IUPAC name of 3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one (CID 91913103) is 3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one?
The canonical SMILES for 3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one is CC(C)CCN1CCC(N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)C1=O.
What is the InChIKey of 3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one?
The InChIKey is HOXDZHAEXCRUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClFN3O3S/c1-14(2)5-7-23-8-6-18(19(23)25)22-9-11-24(12-10-22)28(26,27)15-3-4-17(21)16(20)13-15/h3-4,13-14,18H,5-12H2,1-2H3.
What are the key properties of 3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one?
3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one has a molecular weight of 431.96 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one is sourced from PubChem (CID 91913103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).