1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(furan-3-ylmethoxy)phenyl]propan-1-one

C24H24FNO5S — CID 161111062

IUPAC1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(furan-3-ylmethoxy)phenyl]propan-1-one
SMILESO=C(CCc1cccc(OCc2ccoc2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H24FNO5S/c25-20-7-9-22(10-8-20)32(28,29)26-13-2-5-23(26)24(27)11-6-18-3-1-4-21(15-18)31-17-19-12-14-30-16-19/h1,3-4,7-10,12,14-16,23H,2,5-6,11,13,17H2/t23-/m0/s1
InChIKeyUJRSLJCDLWDFQF-QHCPKHFHSA-N
MW457.52 g/mol
LogP4.35
Rot. Bonds9

About 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(furan-3-ylmethoxy)phenyl]propan-1-one

1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(furan-3-ylmethoxy)phenyl]propan-1-one (PubChem CID 161111062) has the molecular formula C24H24FNO5S and a molecular weight of 457.52 g/mol. Its IUPAC name is 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(furan-3-ylmethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(furan-3-ylmethoxy)phenyl]propan-1-one
PubChem CID161111062
Molecular FormulaC24H24FNO5S
Molecular Weight457.52 g/mol
Exact Mass457.14
IUPAC Name1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(furan-3-ylmethoxy)phenyl]propan-1-one
SMILESO=C(CCc1cccc(OCc2ccoc2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H24FNO5S/c25-20-7-9-22(10-8-20)32(28,29)26-13-2-5-23(26)24(27)11-6-18-3-1-4-21(15-18)31-17-19-12-14-30-16-19/h1,3-4,7-10,12,14-16,23H,2,5-6,11,13,17H2/t23-/m0/s1
InChIKeyUJRSLJCDLWDFQF-QHCPKHFHSA-N
XLogP4.35
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(furan-3-ylmethoxy)phenyl]propan-1-one?
The IUPAC name of 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(furan-3-ylmethoxy)phenyl]propan-1-one (CID 161111062) is 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(furan-3-ylmethoxy)phenyl]propan-1-one.
What is the SMILES notation for 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(furan-3-ylmethoxy)phenyl]propan-1-one?
The canonical SMILES for 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(furan-3-ylmethoxy)phenyl]propan-1-one is O=C(CCc1cccc(OCc2ccoc2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(furan-3-ylmethoxy)phenyl]propan-1-one?
The InChIKey is UJRSLJCDLWDFQF-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H24FNO5S/c25-20-7-9-22(10-8-20)32(28,29)26-13-2-5-23(26)24(27)11-6-18-3-1-4-21(15-18)31-17-19-12-14-30-16-19/h1,3-4,7-10,12,14-16,23H,2,5-6,11,13,17H2/t23-/m0/s1.
What are the key properties of 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(furan-3-ylmethoxy)phenyl]propan-1-one?
1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(furan-3-ylmethoxy)phenyl]propan-1-one has a molecular weight of 457.52 g/mol, XLogP of 4.35, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(furan-3-ylmethoxy)phenyl]propan-1-one is sourced from PubChem (CID 161111062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).