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

C20H29ClFN3O3S — CID 91913101

IUPAC3-[4-[(2-chloro-4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one
SMILESCC(C)CCN1CCC(N2CCN(S(=O)(=O)Cc3ccc(F)cc3Cl)CC2)C1=O
InChIInChI=1S/C20H29ClFN3O3S/c1-15(2)5-7-24-8-6-19(20(24)26)23-9-11-25(12-10-23)29(27,28)14-16-3-4-17(22)13-18(16)21/h3-4,13,15,19H,5-12,14H2,1-2H3
InChIKeyOHROANMSIILNAC-UHFFFAOYSA-N
MW445.99 g/mol
LogP2.57
Rot. Bonds7

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

3-[4-[(2-chloro-4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one (PubChem CID 91913101) has the molecular formula C20H29ClFN3O3S and a molecular weight of 445.99 g/mol. Its IUPAC name is 3-[4-[(2-chloro-4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-[(2-chloro-4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one
PubChem CID91913101
Molecular FormulaC20H29ClFN3O3S
Molecular Weight445.99 g/mol
Exact Mass445.16
IUPAC Name3-[4-[(2-chloro-4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one
SMILESCC(C)CCN1CCC(N2CCN(S(=O)(=O)Cc3ccc(F)cc3Cl)CC2)C1=O
InChIInChI=1S/C20H29ClFN3O3S/c1-15(2)5-7-24-8-6-19(20(24)26)23-9-11-25(12-10-23)29(27,28)14-16-3-4-17(22)13-18(16)21/h3-4,13,15,19H,5-12,14H2,1-2H3
InChIKeyOHROANMSIILNAC-UHFFFAOYSA-N
XLogP2.57
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.99
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-chloro-4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one?
The IUPAC name of 3-[4-[(2-chloro-4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one (CID 91913101) is 3-[4-[(2-chloro-4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[4-[(2-chloro-4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one?
The canonical SMILES for 3-[4-[(2-chloro-4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one is CC(C)CCN1CCC(N2CCN(S(=O)(=O)Cc3ccc(F)cc3Cl)CC2)C1=O.
What is the InChIKey of 3-[4-[(2-chloro-4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one?
The InChIKey is OHROANMSIILNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClFN3O3S/c1-15(2)5-7-24-8-6-19(20(24)26)23-9-11-25(12-10-23)29(27,28)14-16-3-4-17(22)13-18(16)21/h3-4,13,15,19H,5-12,14H2,1-2H3.
What are the key properties of 3-[4-[(2-chloro-4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one?
3-[4-[(2-chloro-4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one has a molecular weight of 445.99 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-chloro-4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one is sourced from PubChem (CID 91913101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).