2-(benzenesulfonyl)ethyl (2S)-1-(2-oxo-2-phenylacetyl)pyrrolidine-2-carboxylate

C21H21NO6S — CID 12050238

IUPAC2-(benzenesulfonyl)ethyl (2S)-1-(2-oxo-2-phenylacetyl)pyrrolidine-2-carboxylate
SMILESO=C(C(=O)N1CCC[C@H]1C(=O)OCCS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H21NO6S/c23-19(16-8-3-1-4-9-16)20(24)22-13-7-12-18(22)21(25)28-14-15-29(26,27)17-10-5-2-6-11-17/h1-6,8-11,18H,7,12-15H2/t18-/m0/s1
InChIKeyUZCLXQXFQFMTQU-SFHVURJKSA-N
MW415.47 g/mol
LogP1.88
Rot. Bonds7

About 2-(benzenesulfonyl)ethyl (2S)-1-(2-oxo-2-phenylacetyl)pyrrolidine-2-carboxylate

2-(benzenesulfonyl)ethyl (2S)-1-(2-oxo-2-phenylacetyl)pyrrolidine-2-carboxylate (PubChem CID 12050238) has the molecular formula C21H21NO6S and a molecular weight of 415.47 g/mol. Its IUPAC name is 2-(benzenesulfonyl)ethyl (2S)-1-(2-oxo-2-phenylacetyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name2-(benzenesulfonyl)ethyl (2S)-1-(2-oxo-2-phenylacetyl)pyrrolidine-2-carboxylate
PubChem CID12050238
Molecular FormulaC21H21NO6S
Molecular Weight415.47 g/mol
Exact Mass415.11
IUPAC Name2-(benzenesulfonyl)ethyl (2S)-1-(2-oxo-2-phenylacetyl)pyrrolidine-2-carboxylate
SMILESO=C(C(=O)N1CCC[C@H]1C(=O)OCCS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H21NO6S/c23-19(16-8-3-1-4-9-16)20(24)22-13-7-12-18(22)21(25)28-14-15-29(26,27)17-10-5-2-6-11-17/h1-6,8-11,18H,7,12-15H2/t18-/m0/s1
InChIKeyUZCLXQXFQFMTQU-SFHVURJKSA-N
XLogP1.88
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Zofenopril
CID 92400
1-(3-Benzoylsulfanyl-4-oxo-4-phenyl-butyryl)-pyrrolidine-2-carboxylic acid
CID 23337570
1-(3-Benzoylsulfanyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 12849515
2-(benzenesulfonyl)ethyl (2S)-1-(4-methyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 12050239
2-(Benzenesulfonyl)ethyl 1-(2-oxo-2-phenylacetyl)piperidine-2-carboxylate
CID 44264580
(2S,4S)-1-[(2R)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 72179
(2S,4S)-4-((phenylsulfonyl)methyl)-1-(diphenylacetyl)-pyrrolidine-2-carboxylic acid
CID 89681639
Methyl 4-methoxy-1-(3-(4-(methylsulfonyl)phenyl)propanoyl)pyrrolidine-2-carboxylate
CID 91624719
Zofenopril(1-)
CID 54797
(2S)-1-[4-(4-fluorophenyl)-4-oxo-3-phenylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 70595658
(2S,4R)-1-benzoyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 142763120
N-[1-(4-methylsulfonylphenyl)ethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 3657524

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)ethyl (2S)-1-(2-oxo-2-phenylacetyl)pyrrolidine-2-carboxylate?
The IUPAC name of 2-(benzenesulfonyl)ethyl (2S)-1-(2-oxo-2-phenylacetyl)pyrrolidine-2-carboxylate (CID 12050238) is 2-(benzenesulfonyl)ethyl (2S)-1-(2-oxo-2-phenylacetyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for 2-(benzenesulfonyl)ethyl (2S)-1-(2-oxo-2-phenylacetyl)pyrrolidine-2-carboxylate?
The canonical SMILES for 2-(benzenesulfonyl)ethyl (2S)-1-(2-oxo-2-phenylacetyl)pyrrolidine-2-carboxylate is O=C(C(=O)N1CCC[C@H]1C(=O)OCCS(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)ethyl (2S)-1-(2-oxo-2-phenylacetyl)pyrrolidine-2-carboxylate?
The InChIKey is UZCLXQXFQFMTQU-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21NO6S/c23-19(16-8-3-1-4-9-16)20(24)22-13-7-12-18(22)21(25)28-14-15-29(26,27)17-10-5-2-6-11-17/h1-6,8-11,18H,7,12-15H2/t18-/m0/s1.
What are the key properties of 2-(benzenesulfonyl)ethyl (2S)-1-(2-oxo-2-phenylacetyl)pyrrolidine-2-carboxylate?
2-(benzenesulfonyl)ethyl (2S)-1-(2-oxo-2-phenylacetyl)pyrrolidine-2-carboxylate has a molecular weight of 415.47 g/mol, XLogP of 1.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)ethyl (2S)-1-(2-oxo-2-phenylacetyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 12050238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).