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

C18H26FN3O4S — CID 91925776

IUPAC3-[4-[(2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
SMILESCOCCN1CCC(N2CCN(S(=O)(=O)Cc3ccccc3F)CC2)C1=O
InChIInChI=1S/C18H26FN3O4S/c1-26-13-12-21-7-6-17(18(21)23)20-8-10-22(11-9-20)27(24,25)14-15-4-2-3-5-16(15)19/h2-5,17H,6-14H2,1H3
InChIKeyOUNSCDNNDRXZNJ-UHFFFAOYSA-N
MW399.49 g/mol
LogP0.52
Rot. Bonds7

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

3-[4-[(2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one (PubChem CID 91925776) has the molecular formula C18H26FN3O4S and a molecular weight of 399.49 g/mol. Its IUPAC name is 3-[4-[(2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-[(2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
PubChem CID91925776
Molecular FormulaC18H26FN3O4S
Molecular Weight399.49 g/mol
Exact Mass399.16
IUPAC Name3-[4-[(2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
SMILESCOCCN1CCC(N2CCN(S(=O)(=O)Cc3ccccc3F)CC2)C1=O
InChIInChI=1S/C18H26FN3O4S/c1-26-13-12-21-7-6-17(18(21)23)20-8-10-22(11-9-20)27(24,25)14-15-4-2-3-5-16(15)19/h2-5,17H,6-14H2,1H3
InChIKeyOUNSCDNNDRXZNJ-UHFFFAOYSA-N
XLogP0.52
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The IUPAC name of 3-[4-[(2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one (CID 91925776) is 3-[4-[(2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[4-[(2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The canonical SMILES for 3-[4-[(2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one is COCCN1CCC(N2CCN(S(=O)(=O)Cc3ccccc3F)CC2)C1=O.
What is the InChIKey of 3-[4-[(2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The InChIKey is OUNSCDNNDRXZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O4S/c1-26-13-12-21-7-6-17(18(21)23)20-8-10-22(11-9-20)27(24,25)14-15-4-2-3-5-16(15)19/h2-5,17H,6-14H2,1H3.
What are the key properties of 3-[4-[(2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
3-[4-[(2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one has a molecular weight of 399.49 g/mol, XLogP of 0.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one is sourced from PubChem (CID 91925776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).