1-[(3R,4R)-3-(4-fluorophenyl)sulfonyl-4-propan-2-ylsulfonylpyrrolidin-1-yl]ethanone

C15H20FNO5S2 — CID 167344398

IUPAC1-[(3R,4R)-3-(4-fluorophenyl)sulfonyl-4-propan-2-ylsulfonylpyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C[C@@H](S(=O)(=O)c2ccc(F)cc2)[C@H](S(=O)(=O)C(C)C)C1
InChIInChI=1S/C15H20FNO5S2/c1-10(2)23(19,20)14-8-17(11(3)18)9-15(14)24(21,22)13-6-4-12(16)5-7-13/h4-7,10,14-15H,8-9H2,1-3H3/t14-,15-/m1/s1
InChIKeyKURWGOIIIBDJPV-HUUCEWRRSA-N
MW377.46 g/mol
LogP1.02
Rot. Bonds4

About 1-[(3R,4R)-3-(4-fluorophenyl)sulfonyl-4-propan-2-ylsulfonylpyrrolidin-1-yl]ethanone

1-[(3R,4R)-3-(4-fluorophenyl)sulfonyl-4-propan-2-ylsulfonylpyrrolidin-1-yl]ethanone (PubChem CID 167344398) has the molecular formula C15H20FNO5S2 and a molecular weight of 377.46 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(4-fluorophenyl)sulfonyl-4-propan-2-ylsulfonylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3-(4-fluorophenyl)sulfonyl-4-propan-2-ylsulfonylpyrrolidin-1-yl]ethanone
PubChem CID167344398
Molecular FormulaC15H20FNO5S2
Molecular Weight377.46 g/mol
Exact Mass377.08
IUPAC Name1-[(3R,4R)-3-(4-fluorophenyl)sulfonyl-4-propan-2-ylsulfonylpyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C[C@@H](S(=O)(=O)c2ccc(F)cc2)[C@H](S(=O)(=O)C(C)C)C1
InChIInChI=1S/C15H20FNO5S2/c1-10(2)23(19,20)14-8-17(11(3)18)9-15(14)24(21,22)13-6-4-12(16)5-7-13/h4-7,10,14-15H,8-9H2,1-3H3/t14-,15-/m1/s1
InChIKeyKURWGOIIIBDJPV-HUUCEWRRSA-N
XLogP1.02
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(4-fluorophenyl)sulfonyl-4-propan-2-ylsulfonylpyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(3R,4R)-3-(4-fluorophenyl)sulfonyl-4-propan-2-ylsulfonylpyrrolidin-1-yl]ethanone (CID 167344398) is 1-[(3R,4R)-3-(4-fluorophenyl)sulfonyl-4-propan-2-ylsulfonylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R,4R)-3-(4-fluorophenyl)sulfonyl-4-propan-2-ylsulfonylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(3R,4R)-3-(4-fluorophenyl)sulfonyl-4-propan-2-ylsulfonylpyrrolidin-1-yl]ethanone is CC(=O)N1C[C@@H](S(=O)(=O)c2ccc(F)cc2)[C@H](S(=O)(=O)C(C)C)C1.
What is the InChIKey of 1-[(3R,4R)-3-(4-fluorophenyl)sulfonyl-4-propan-2-ylsulfonylpyrrolidin-1-yl]ethanone?
The InChIKey is KURWGOIIIBDJPV-HUUCEWRRSA-N. The full InChI is InChI=1S/C15H20FNO5S2/c1-10(2)23(19,20)14-8-17(11(3)18)9-15(14)24(21,22)13-6-4-12(16)5-7-13/h4-7,10,14-15H,8-9H2,1-3H3/t14-,15-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(4-fluorophenyl)sulfonyl-4-propan-2-ylsulfonylpyrrolidin-1-yl]ethanone?
1-[(3R,4R)-3-(4-fluorophenyl)sulfonyl-4-propan-2-ylsulfonylpyrrolidin-1-yl]ethanone has a molecular weight of 377.46 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(4-fluorophenyl)sulfonyl-4-propan-2-ylsulfonylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 167344398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).