(2R,4S)-1-[(2-fluorophenyl)methylsulfonyl]-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide

C21H25FN2O5S — CID 110196936

IUPAC(2R,4S)-1-[(2-fluorophenyl)methylsulfonyl]-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@H]1C[C@H](Oc2ccccc2)CN1S(=O)(=O)Cc1ccccc1F
InChIInChI=1S/C21H25FN2O5S/c1-28-12-11-23-21(25)20-13-18(29-17-8-3-2-4-9-17)14-24(20)30(26,27)15-16-7-5-6-10-19(16)22/h2-10,18,20H,11-15H2,1H3,(H,23,25)/t18-,20+/m0/s1
InChIKeyJCZPQOUOQZOOFT-AZUAARDMSA-N
MW436.51 g/mol
LogP1.94
Rot. Bonds9

About (2R,4S)-1-[(2-fluorophenyl)methylsulfonyl]-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide

(2R,4S)-1-[(2-fluorophenyl)methylsulfonyl]-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide (PubChem CID 110196936) has the molecular formula C21H25FN2O5S and a molecular weight of 436.51 g/mol. Its IUPAC name is (2R,4S)-1-[(2-fluorophenyl)methylsulfonyl]-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-1-[(2-fluorophenyl)methylsulfonyl]-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide
PubChem CID110196936
Molecular FormulaC21H25FN2O5S
Molecular Weight436.51 g/mol
Exact Mass436.15
IUPAC Name(2R,4S)-1-[(2-fluorophenyl)methylsulfonyl]-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@H]1C[C@H](Oc2ccccc2)CN1S(=O)(=O)Cc1ccccc1F
InChIInChI=1S/C21H25FN2O5S/c1-28-12-11-23-21(25)20-13-18(29-17-8-3-2-4-9-17)14-24(20)30(26,27)15-16-7-5-6-10-19(16)22/h2-10,18,20H,11-15H2,1H3,(H,23,25)/t18-,20+/m0/s1
InChIKeyJCZPQOUOQZOOFT-AZUAARDMSA-N
XLogP1.94
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N1-((3-((4-fluorophenyl)sulfonyl)oxazolidin-2-yl)methyl)-N2-(2-methoxyphenethyl)oxalamide
CID 18561373
N1-((3-((2,5-difluorophenyl)sulfonyl)oxazolidin-2-yl)methyl)-N2-(2-methoxyphenethyl)oxalamide
CID 18561459
N1-((3-((2,5-difluorophenyl)sulfonyl)oxazolidin-2-yl)methyl)-N2-(4-methoxyphenethyl)oxalamide
CID 18561465
(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(2S)-1-(2-octadecylsulfonylethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-phenoxypyrrolidine-2-carboxamide
CID 162653744
N-{[3-(4-fluorobenzenesulfonyl)-1,3-oxazolidin-2-yl]methyl}-N'-[2-(4-methoxyphenyl)ethyl]ethanediamide
CID 18561418
(2S)-1-(2-fluorophenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 2457707
benzyl (2R)-2-[(4R)-1,3-dioxo-4-[(2-phenoxyacetyl)amino]-1,2-thiazolidin-2-yl]-3-methylbutanoate
CID 44307339
4-[1-(4-Fluorobenzenesulfonyl)-4-phenoxypyrrolidine-2-carbonyl]morpholine
CID 110196832
[(2R,4S)-1-[(2-fluorophenyl)methylsulfonyl]-4-phenoxypyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 110196840
(2R,4S)-1-(4-fluorophenyl)sulfonyl-N-methyl-4-phenoxypyrrolidine-2-carboxamide
CID 110196887
(2R,4S)-1-N-[(4-fluorophenyl)methyl]-2-N-methyl-4-phenoxypyrrolidine-1,2-dicarboxamide
CID 110196891
(2R,4S)-1-[2-(2-fluorophenyl)acetyl]-N-methyl-4-phenoxypyrrolidine-2-carboxamide
CID 110196907

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-[(2-fluorophenyl)methylsulfonyl]-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-1-[(2-fluorophenyl)methylsulfonyl]-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide (CID 110196936) is (2R,4S)-1-[(2-fluorophenyl)methylsulfonyl]-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-1-[(2-fluorophenyl)methylsulfonyl]-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-1-[(2-fluorophenyl)methylsulfonyl]-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide is COCCNC(=O)[C@H]1C[C@H](Oc2ccccc2)CN1S(=O)(=O)Cc1ccccc1F.
What is the InChIKey of (2R,4S)-1-[(2-fluorophenyl)methylsulfonyl]-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide?
The InChIKey is JCZPQOUOQZOOFT-AZUAARDMSA-N. The full InChI is InChI=1S/C21H25FN2O5S/c1-28-12-11-23-21(25)20-13-18(29-17-8-3-2-4-9-17)14-24(20)30(26,27)15-16-7-5-6-10-19(16)22/h2-10,18,20H,11-15H2,1H3,(H,23,25)/t18-,20+/m0/s1.
What are the key properties of (2R,4S)-1-[(2-fluorophenyl)methylsulfonyl]-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide?
(2R,4S)-1-[(2-fluorophenyl)methylsulfonyl]-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide has a molecular weight of 436.51 g/mol, XLogP of 1.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-[(2-fluorophenyl)methylsulfonyl]-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 110196936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).