(2R,4S)-1-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide

C20H23FN2O5S — CID 110196927

IUPAC(2R,4S)-1-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@H]1C[C@H](Oc2ccccc2)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H23FN2O5S/c1-27-12-11-22-20(24)19-13-17(28-16-5-3-2-4-6-16)14-23(19)29(25,26)18-9-7-15(21)8-10-18/h2-10,17,19H,11-14H2,1H3,(H,22,24)/t17-,19+/m0/s1
InChIKeyZTFWIZVVCXFQSU-PKOBYXMFSA-N
MW422.48 g/mol
LogP1.80
Rot. Bonds8

About (2R,4S)-1-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide

(2R,4S)-1-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide (PubChem CID 110196927) has the molecular formula C20H23FN2O5S and a molecular weight of 422.48 g/mol. Its IUPAC name is (2R,4S)-1-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-1-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide
PubChem CID110196927
Molecular FormulaC20H23FN2O5S
Molecular Weight422.48 g/mol
Exact Mass422.13
IUPAC Name(2R,4S)-1-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@H]1C[C@H](Oc2ccccc2)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H23FN2O5S/c1-27-12-11-22-20(24)19-13-17(28-16-5-3-2-4-6-16)14-23(19)29(25,26)18-9-7-15(21)8-10-18/h2-10,17,19H,11-14H2,1H3,(H,22,24)/t17-,19+/m0/s1
InChIKeyZTFWIZVVCXFQSU-PKOBYXMFSA-N
XLogP1.80
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 51.80
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

(2S,4S)-1-N-ethyl-2-N-(2-methoxyethyl)-4-phenoxypyrrolidine-1,2-dicarboxamide
CID 110198415
(2R,4S)-N-(2-methoxyethyl)-4-phenoxy-1-propanoylpyrrolidine-2-carboxamide
CID 110196958
1-(4-methoxyphenyl)sulfonyl-4-phenoxy-N-phenylpyrrolidine-2-carboxamide
CID 169284552
1-(4-fluorophenyl)sulfonyl-N-(2-phenoxyethyl)pyrrolidine-2-carboxamide
CID 18150496
(2S,4S)-1-(2-cyclohexylacetyl)-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide
CID 110198380
N-(2-methoxyethyl)-1-(1-methylpyrrole-2-carbonyl)-4-phenoxypyrrolidine-2-carboxamide
CID 171142108
2-N-(2-methoxyethyl)-1-N-[(4-methylphenyl)methyl]-4-phenoxypyrrolidine-1,2-dicarboxamide
CID 171142116
N-(2-methoxyethyl)-1-(5-methylpyrazine-2-carbonyl)-4-phenoxypyrrolidine-2-carboxamide
CID 171142100
(2S,4S)-N-(2-methoxyethyl)-1-(2-methylpyrazole-3-carbonyl)-4-phenoxypyrrolidine-2-carboxamide
CID 110198401
4-(4-fluorophenyl)sulfonyl-3-N-(2-methoxyethyl)-1-N-(4-methylphenyl)piperazine-1,3-dicarboxamide
CID 134084984
methyl (2S,4S)-1-(3,4-dimethoxyphenyl)sulfonyl-4-phenoxypyrrolidine-2-carboxylate
CID 59908685
1-(4-methoxyphenyl)sulfonyl-4-phenoxy-N-pyridin-3-ylpyrrolidine-2-carboxamide
CID 169284615

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-1-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide (CID 110196927) is (2R,4S)-1-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-1-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-1-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide is COCCNC(=O)[C@H]1C[C@H](Oc2ccccc2)CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2R,4S)-1-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide?
The InChIKey is ZTFWIZVVCXFQSU-PKOBYXMFSA-N. The full InChI is InChI=1S/C20H23FN2O5S/c1-27-12-11-22-20(24)19-13-17(28-16-5-3-2-4-6-16)14-23(19)29(25,26)18-9-7-15(21)8-10-18/h2-10,17,19H,11-14H2,1H3,(H,22,24)/t17-,19+/m0/s1.
What are the key properties of (2R,4S)-1-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide?
(2R,4S)-1-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide has a molecular weight of 422.48 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 110196927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).