(4S)-4-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one

C20H22FN3O3S — CID 42558865

IUPAC(4S)-4-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one
SMILESO=C1C[C@@H](c2ccc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)cc2)CN1
InChIInChI=1S/C20H22FN3O3S/c21-18-3-1-2-4-19(18)23-9-11-24(12-10-23)28(26,27)17-7-5-15(6-8-17)16-13-20(25)22-14-16/h1-8,16H,9-14H2,(H,22,25)/t16-/m1/s1
InChIKeyFNYZFMIBYQALMY-MRXNPFEDSA-N
MW403.48 g/mol
LogP1.94
Rot. Bonds4

About (4S)-4-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one

(4S)-4-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one (PubChem CID 42558865) has the molecular formula C20H22FN3O3S and a molecular weight of 403.48 g/mol. Its IUPAC name is (4S)-4-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one
PubChem CID42558865
Molecular FormulaC20H22FN3O3S
Molecular Weight403.48 g/mol
Exact Mass403.14
IUPAC Name(4S)-4-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one
SMILESO=C1C[C@@H](c2ccc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)cc2)CN1
InChIInChI=1S/C20H22FN3O3S/c21-18-3-1-2-4-19(18)23-9-11-24(12-10-23)28(26,27)17-7-5-15(6-8-17)16-13-20(25)22-14-16/h1-8,16H,9-14H2,(H,22,25)/t16-/m1/s1
InChIKeyFNYZFMIBYQALMY-MRXNPFEDSA-N
XLogP1.94
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one?
The IUPAC name of (4S)-4-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one (CID 42558865) is (4S)-4-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one is O=C1C[C@@H](c2ccc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)cc2)CN1.
What is the InChIKey of (4S)-4-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one?
The InChIKey is FNYZFMIBYQALMY-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H22FN3O3S/c21-18-3-1-2-4-19(18)23-9-11-24(12-10-23)28(26,27)17-7-5-15(6-8-17)16-13-20(25)22-14-16/h1-8,16H,9-14H2,(H,22,25)/t16-/m1/s1.
What are the key properties of (4S)-4-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one?
(4S)-4-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one has a molecular weight of 403.48 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one is sourced from PubChem (CID 42558865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).