[(2R,4S)-1-(4-fluorophenyl)sulfonyl-4-phenoxypyrrolidin-2-yl]-morpholin-4-ylmethanone

C21H23FN2O5S — CID 110196832

IUPAC[(2R,4S)-1-(4-fluorophenyl)sulfonyl-4-phenoxypyrrolidin-2-yl]-morpholin-4-ylmethanone
SMILESO=C([C@H]1C[C@H](Oc2ccccc2)CN1S(=O)(=O)c1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C21H23FN2O5S/c22-16-6-8-19(9-7-16)30(26,27)24-15-18(29-17-4-2-1-3-5-17)14-20(24)21(25)23-10-12-28-13-11-23/h1-9,18,20H,10-15H2/t18-,20+/m0/s1
InChIKeyGBOGYGRNAYWYSZ-AZUAARDMSA-N
MW434.49 g/mol
LogP1.90
Rot. Bonds5

About [(2R,4S)-1-(4-fluorophenyl)sulfonyl-4-phenoxypyrrolidin-2-yl]-morpholin-4-ylmethanone

[(2R,4S)-1-(4-fluorophenyl)sulfonyl-4-phenoxypyrrolidin-2-yl]-morpholin-4-ylmethanone (PubChem CID 110196832) has the molecular formula C21H23FN2O5S and a molecular weight of 434.49 g/mol. Its IUPAC name is [(2R,4S)-1-(4-fluorophenyl)sulfonyl-4-phenoxypyrrolidin-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(2R,4S)-1-(4-fluorophenyl)sulfonyl-4-phenoxypyrrolidin-2-yl]-morpholin-4-ylmethanone
PubChem CID110196832
Molecular FormulaC21H23FN2O5S
Molecular Weight434.49 g/mol
Exact Mass434.13
IUPAC Name[(2R,4S)-1-(4-fluorophenyl)sulfonyl-4-phenoxypyrrolidin-2-yl]-morpholin-4-ylmethanone
SMILESO=C([C@H]1C[C@H](Oc2ccccc2)CN1S(=O)(=O)c1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C21H23FN2O5S/c22-16-6-8-19(9-7-16)30(26,27)24-15-18(29-17-4-2-1-3-5-17)14-20(24)21(25)23-10-12-28-13-11-23/h1-9,18,20H,10-15H2/t18-,20+/m0/s1
InChIKeyGBOGYGRNAYWYSZ-AZUAARDMSA-N
XLogP1.90
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-1-(4-fluorophenyl)sulfonyl-4-phenoxypyrrolidin-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(2R,4S)-1-(4-fluorophenyl)sulfonyl-4-phenoxypyrrolidin-2-yl]-morpholin-4-ylmethanone (CID 110196832) is [(2R,4S)-1-(4-fluorophenyl)sulfonyl-4-phenoxypyrrolidin-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(2R,4S)-1-(4-fluorophenyl)sulfonyl-4-phenoxypyrrolidin-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(2R,4S)-1-(4-fluorophenyl)sulfonyl-4-phenoxypyrrolidin-2-yl]-morpholin-4-ylmethanone is O=C([C@H]1C[C@H](Oc2ccccc2)CN1S(=O)(=O)c1ccc(F)cc1)N1CCOCC1.
What is the InChIKey of [(2R,4S)-1-(4-fluorophenyl)sulfonyl-4-phenoxypyrrolidin-2-yl]-morpholin-4-ylmethanone?
The InChIKey is GBOGYGRNAYWYSZ-AZUAARDMSA-N. The full InChI is InChI=1S/C21H23FN2O5S/c22-16-6-8-19(9-7-16)30(26,27)24-15-18(29-17-4-2-1-3-5-17)14-20(24)21(25)23-10-12-28-13-11-23/h1-9,18,20H,10-15H2/t18-,20+/m0/s1.
What are the key properties of [(2R,4S)-1-(4-fluorophenyl)sulfonyl-4-phenoxypyrrolidin-2-yl]-morpholin-4-ylmethanone?
[(2R,4S)-1-(4-fluorophenyl)sulfonyl-4-phenoxypyrrolidin-2-yl]-morpholin-4-ylmethanone has a molecular weight of 434.49 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-1-(4-fluorophenyl)sulfonyl-4-phenoxypyrrolidin-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 110196832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).