(2R)-N-[2-[(4-fluorobenzoyl)amino]ethyl]-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine-2-carboxamide

C22H24FN3O4S — CID 46105683

IUPAC(2R)-N-[2-[(4-fluorobenzoyl)amino]ethyl]-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCCNC(=O)[C@H]1CCCN1S(=O)(=O)/C=C/c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C22H24FN3O4S/c23-19-10-8-18(9-11-19)21(27)24-13-14-25-22(28)20-7-4-15-26(20)31(29,30)16-12-17-5-2-1-3-6-17/h1-3,5-6,8-12,16,20H,4,7,13-15H2,(H,24,27)(H,25,28)/b16-12+/t20-/m1/s1
InChIKeyDCDMFBPEHKPVQK-ZRNYNZGJSA-N
MW445.52 g/mol
LogP2.14
Rot. Bonds8

About (2R)-N-[2-[(4-fluorobenzoyl)amino]ethyl]-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine-2-carboxamide

(2R)-N-[2-[(4-fluorobenzoyl)amino]ethyl]-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 46105683) has the molecular formula C22H24FN3O4S and a molecular weight of 445.52 g/mol. Its IUPAC name is (2R)-N-[2-[(4-fluorobenzoyl)amino]ethyl]-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[2-[(4-fluorobenzoyl)amino]ethyl]-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID46105683
Molecular FormulaC22H24FN3O4S
Molecular Weight445.52 g/mol
Exact Mass445.15
IUPAC Name(2R)-N-[2-[(4-fluorobenzoyl)amino]ethyl]-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCCNC(=O)[C@H]1CCCN1S(=O)(=O)/C=C/c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C22H24FN3O4S/c23-19-10-8-18(9-11-19)21(27)24-13-14-25-22(28)20-7-4-15-26(20)31(29,30)16-12-17-5-2-1-3-6-17/h1-3,5-6,8-12,16,20H,4,7,13-15H2,(H,24,27)(H,25,28)/b16-12+/t20-/m1/s1
InChIKeyDCDMFBPEHKPVQK-ZRNYNZGJSA-N
XLogP2.14
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R,2R)-2-[(4-fluorobenzoyl)amino]cyclohexyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-3-carboxamide
CID 51071241
(2S)-1-benzoyl-N-[2-[(4-chlorobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide
CID 39984741
N-[2-(4-fluorophenyl)ethyl]-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 24639477
1-(4-fluorophenyl)sulfonyl-N-(2-phenoxyethyl)pyrrolidine-2-carboxamide
CID 18150496
N-[3-(4-fluorophenyl)sulfanylpropyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide
CID 27802420
(2R)-N-(2-benzamidoethyl)-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 24720617
(2S)-N-(2-benzylsulfanylethyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 9490325
(2S)-2-(benzenesulfonylmethyl)-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine
CID 97415020
1-[3-[(4-fluorobenzoyl)amino]propanoyl]pyrrolidine-2-carboxamide
CID 75592631
(2S)-N-(2-benzamidoethyl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxamide
CID 51071464
(2R)-1-(4-fluorophenyl)sulfonyl-N-(3-methylbutyl)pyrrolidine-2-carboxamide
CID 30805011
(2S)-N-(2-benzamidoethyl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide
CID 51066683

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-[(4-fluorobenzoyl)amino]ethyl]-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[2-[(4-fluorobenzoyl)amino]ethyl]-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine-2-carboxamide (CID 46105683) is (2R)-N-[2-[(4-fluorobenzoyl)amino]ethyl]-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[2-[(4-fluorobenzoyl)amino]ethyl]-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[2-[(4-fluorobenzoyl)amino]ethyl]-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine-2-carboxamide is O=C(NCCNC(=O)[C@H]1CCCN1S(=O)(=O)/C=C/c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of (2R)-N-[2-[(4-fluorobenzoyl)amino]ethyl]-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is DCDMFBPEHKPVQK-ZRNYNZGJSA-N. The full InChI is InChI=1S/C22H24FN3O4S/c23-19-10-8-18(9-11-19)21(27)24-13-14-25-22(28)20-7-4-15-26(20)31(29,30)16-12-17-5-2-1-3-6-17/h1-3,5-6,8-12,16,20H,4,7,13-15H2,(H,24,27)(H,25,28)/b16-12+/t20-/m1/s1.
What are the key properties of (2R)-N-[2-[(4-fluorobenzoyl)amino]ethyl]-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine-2-carboxamide?
(2R)-N-[2-[(4-fluorobenzoyl)amino]ethyl]-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-[(4-fluorobenzoyl)amino]ethyl]-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 46105683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).