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

C18H25ClFN3O4S — CID 91925774

IUPAC3-[4-[(2-chloro-4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
SMILESCOCCN1CCC(N2CCN(S(=O)(=O)Cc3ccc(F)cc3Cl)CC2)C1=O
InChIInChI=1S/C18H25ClFN3O4S/c1-27-11-10-22-5-4-17(18(22)24)21-6-8-23(9-7-21)28(25,26)13-14-2-3-15(20)12-16(14)19/h2-3,12,17H,4-11,13H2,1H3
InChIKeyPFKUAHJKUKLMIH-UHFFFAOYSA-N
MW433.93 g/mol
LogP1.17
Rot. Bonds7

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

3-[4-[(2-chloro-4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one (PubChem CID 91925774) has the molecular formula C18H25ClFN3O4S and a molecular weight of 433.93 g/mol. Its IUPAC name is 3-[4-[(2-chloro-4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-[(2-chloro-4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
PubChem CID91925774
Molecular FormulaC18H25ClFN3O4S
Molecular Weight433.93 g/mol
Exact Mass433.12
IUPAC Name3-[4-[(2-chloro-4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
SMILESCOCCN1CCC(N2CCN(S(=O)(=O)Cc3ccc(F)cc3Cl)CC2)C1=O
InChIInChI=1S/C18H25ClFN3O4S/c1-27-11-10-22-5-4-17(18(22)24)21-6-8-23(9-7-21)28(25,26)13-14-2-3-15(20)12-16(14)19/h2-3,12,17H,4-11,13H2,1H3
InChIKeyPFKUAHJKUKLMIH-UHFFFAOYSA-N
XLogP1.17
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.93
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-chloro-4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The IUPAC name of 3-[4-[(2-chloro-4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one (CID 91925774) is 3-[4-[(2-chloro-4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[4-[(2-chloro-4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The canonical SMILES for 3-[4-[(2-chloro-4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one is COCCN1CCC(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-(2-methoxyethyl)pyrrolidin-2-one?
The InChIKey is PFKUAHJKUKLMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClFN3O4S/c1-27-11-10-22-5-4-17(18(22)24)21-6-8-23(9-7-21)28(25,26)13-14-2-3-15(20)12-16(14)19/h2-3,12,17H,4-11,13H2,1H3.
What are the key properties of 3-[4-[(2-chloro-4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
3-[4-[(2-chloro-4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one has a molecular weight of 433.93 g/mol, XLogP of 1.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-chloro-4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one is sourced from PubChem (CID 91925774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).