ethyl (2S,3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate

C20H20ClNO5S — CID 134948141

IUPACethyl (2S,3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)CC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H20ClNO5S/c1-3-27-20(24)19-17(14-6-8-15(21)9-7-14)12-18(23)22(19)28(25,26)16-10-4-13(2)5-11-16/h4-11,17,19H,3,12H2,1-2H3/t17-,19+/m1/s1
InChIKeyBFOWALPBYYBBKF-MJGOQNOKSA-N
MW421.90 g/mol
LogP3.28
Rot. Bonds5

About ethyl (2S,3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate

ethyl (2S,3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate (PubChem CID 134948141) has the molecular formula C20H20ClNO5S and a molecular weight of 421.90 g/mol. Its IUPAC name is ethyl (2S,3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate
PubChem CID134948141
Molecular FormulaC20H20ClNO5S
Molecular Weight421.90 g/mol
Exact Mass421.08
IUPAC Nameethyl (2S,3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)CC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H20ClNO5S/c1-3-27-20(24)19-17(14-6-8-15(21)9-7-14)12-18(23)22(19)28(25,26)16-10-4-13(2)5-11-16/h4-11,17,19H,3,12H2,1-2H3/t17-,19+/m1/s1
InChIKeyBFOWALPBYYBBKF-MJGOQNOKSA-N
XLogP3.28
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.90
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-{[4-(4-chlorophenyl)benzene][2-(2-oxopyrrolidin-1-yl)ethyl]sulfonamido}-3-phenylpropanoic acid
CID 25263190
(2R)-2-{[4-(4-chlorophenyl)benzene][2-(2-oxopyrrolidin-1-yl)ethyl]sulfonamido}-2-methyl-3-phenylpropanoic acid
CID 25263192
1-(Toluene-4-sulfonyl)-piperidine-2-carboxylic acid 3-(4-chloro-phenyl)-propyl ester
CID 44280790
ethyl (2R,3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate
CID 134873701
ethyl (2S,3R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-oxo-3-phenylpyrrolidine-2-carboxylate
CID 139050405
3a-O-ethyl 1-O-methyl (1R,3R,3aR,8aR)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1,3a-dicarboxylate
CID 139123220
ethyl (2S,3R)-3-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate
CID 177563967
methyl (3S)-1-(3,5-dichlorophenyl)sulfonyl-2-methyl-3-phenylpyrrolidine-2-carboxylate
CID 20828590
Tos-Pro-Phe(4-Cl)-OMe
CID 21129636
trans-ethyl (1S,2R)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]-2-phenylcyclopropane-1-carboxylate
CID 59817499
(2S,3R)-1-[4-(4-chlorophenyl)phenyl]sulfonyl-3-phenylpyrrolidine-2-carboxylic acid
CID 59910484
Methyl 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-ethylamino]-2-phenylcyclopropane-1-carboxylate
CID 60039215

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate (CID 134948141) is ethyl (2S,3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)CC(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2S,3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate?
The InChIKey is BFOWALPBYYBBKF-MJGOQNOKSA-N. The full InChI is InChI=1S/C20H20ClNO5S/c1-3-27-20(24)19-17(14-6-8-15(21)9-7-14)12-18(23)22(19)28(25,26)16-10-4-13(2)5-11-16/h4-11,17,19H,3,12H2,1-2H3/t17-,19+/m1/s1.
What are the key properties of ethyl (2S,3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate?
ethyl (2S,3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate has a molecular weight of 421.90 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 134948141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).