ethyl (4R,5S)-1-[4-(4-chlorophenoxy)phenyl]-3-(4-methylphenyl)sulfonyl-2-oxo-5-phenylimidazolidine-4-carboxylate

C31H27ClN2O6S — CID 59485673

IUPACethyl (4R,5S)-1-[4-(4-chlorophenoxy)phenyl]-3-(4-methylphenyl)sulfonyl-2-oxo-5-phenylimidazolidine-4-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](c2ccccc2)N(c2ccc(Oc3ccc(Cl)cc3)cc2)C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H27ClN2O6S/c1-3-39-30(35)29-28(22-7-5-4-6-8-22)33(31(36)34(29)41(37,38)27-19-9-21(2)10-20-27)24-13-17-26(18-14-24)40-25-15-11-23(32)12-16-25/h4-20,28-29H,3H2,1-2H3/t28-,29+/m0/s1
InChIKeyQRRIEAKCQSAFRT-URLMMPGGSA-N
MW591.09 g/mol
LogP6.74
Rot. Bonds8

About ethyl (4R,5S)-1-[4-(4-chlorophenoxy)phenyl]-3-(4-methylphenyl)sulfonyl-2-oxo-5-phenylimidazolidine-4-carboxylate

ethyl (4R,5S)-1-[4-(4-chlorophenoxy)phenyl]-3-(4-methylphenyl)sulfonyl-2-oxo-5-phenylimidazolidine-4-carboxylate (PubChem CID 59485673) has the molecular formula C31H27ClN2O6S and a molecular weight of 591.09 g/mol. Its IUPAC name is ethyl (4R,5S)-1-[4-(4-chlorophenoxy)phenyl]-3-(4-methylphenyl)sulfonyl-2-oxo-5-phenylimidazolidine-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5S)-1-[4-(4-chlorophenoxy)phenyl]-3-(4-methylphenyl)sulfonyl-2-oxo-5-phenylimidazolidine-4-carboxylate
PubChem CID59485673
Molecular FormulaC31H27ClN2O6S
Molecular Weight591.09 g/mol
Exact Mass590.13
IUPAC Nameethyl (4R,5S)-1-[4-(4-chlorophenoxy)phenyl]-3-(4-methylphenyl)sulfonyl-2-oxo-5-phenylimidazolidine-4-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](c2ccccc2)N(c2ccc(Oc3ccc(Cl)cc3)cc2)C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H27ClN2O6S/c1-3-39-30(35)29-28(22-7-5-4-6-8-22)33(31(36)34(29)41(37,38)27-19-9-21(2)10-20-27)24-13-17-26(18-14-24)40-25-15-11-23(32)12-16-25/h4-20,28-29H,3H2,1-2H3/t28-,29+/m0/s1
InChIKeyQRRIEAKCQSAFRT-URLMMPGGSA-N
XLogP6.74
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.09
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (4R,5S)-1-[4-(4-chlorophenoxy)phenyl]-3-(4-methylphenyl)sulfonyl-2-oxo-5-phenylimidazolidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2R,3R)-1-(4-chlorophenyl)-3-phenylaziridine-2-carboxylate
CID 11808800
ethyl (2S,3R)-3-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 11440377
(2S,3R)-1-(benzenesulfonyl)-4-(4-chlorophenyl)-3-(4-methylphenyl)-5-oxopiperazine-2-carboxylic acid
CID 134851820
ethyl (4R,5R)-1-(4-methylphenyl)sulfonyl-5-phenyl-4,5-dihydroimidazole-4-carboxylate
CID 10666999
ethyl 2-[(2R,4R,5R)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-4-yl]acetate
CID 122381123
ethyl (4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate
CID 59486050
ethyl 2-[(2S,3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate
CID 53231030
ethyl (2R,3R)-1-(4-methoxyphenyl)-3-phenylaziridine-2-carboxylate
CID 11033818
ethyl 3-(3-acetylphenyl)-7-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 138973621
ethyl (3S,4R,5S)-3-(4-chlorophenyl)-1,2-dimethyl-5-phenylpyrazolidine-4-carboxylate
CID 11739857
diethyl (2R,5S)-5-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate
CID 175667876
ethyl 2-[(2R,3S,4R)-7-chloro-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenyl-3,4-dihydro-2H-quinolin-4-yl]acetate
CID 122221098

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5S)-1-[4-(4-chlorophenoxy)phenyl]-3-(4-methylphenyl)sulfonyl-2-oxo-5-phenylimidazolidine-4-carboxylate?
The IUPAC name of ethyl (4R,5S)-1-[4-(4-chlorophenoxy)phenyl]-3-(4-methylphenyl)sulfonyl-2-oxo-5-phenylimidazolidine-4-carboxylate (CID 59485673) is ethyl (4R,5S)-1-[4-(4-chlorophenoxy)phenyl]-3-(4-methylphenyl)sulfonyl-2-oxo-5-phenylimidazolidine-4-carboxylate.
What is the SMILES notation for ethyl (4R,5S)-1-[4-(4-chlorophenoxy)phenyl]-3-(4-methylphenyl)sulfonyl-2-oxo-5-phenylimidazolidine-4-carboxylate?
The canonical SMILES for ethyl (4R,5S)-1-[4-(4-chlorophenoxy)phenyl]-3-(4-methylphenyl)sulfonyl-2-oxo-5-phenylimidazolidine-4-carboxylate is CCOC(=O)[C@H]1[C@H](c2ccccc2)N(c2ccc(Oc3ccc(Cl)cc3)cc2)C(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (4R,5S)-1-[4-(4-chlorophenoxy)phenyl]-3-(4-methylphenyl)sulfonyl-2-oxo-5-phenylimidazolidine-4-carboxylate?
The InChIKey is QRRIEAKCQSAFRT-URLMMPGGSA-N. The full InChI is InChI=1S/C31H27ClN2O6S/c1-3-39-30(35)29-28(22-7-5-4-6-8-22)33(31(36)34(29)41(37,38)27-19-9-21(2)10-20-27)24-13-17-26(18-14-24)40-25-15-11-23(32)12-16-25/h4-20,28-29H,3H2,1-2H3/t28-,29+/m0/s1.
What are the key properties of ethyl (4R,5S)-1-[4-(4-chlorophenoxy)phenyl]-3-(4-methylphenyl)sulfonyl-2-oxo-5-phenylimidazolidine-4-carboxylate?
ethyl (4R,5S)-1-[4-(4-chlorophenoxy)phenyl]-3-(4-methylphenyl)sulfonyl-2-oxo-5-phenylimidazolidine-4-carboxylate has a molecular weight of 591.09 g/mol, XLogP of 6.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5S)-1-[4-(4-chlorophenoxy)phenyl]-3-(4-methylphenyl)sulfonyl-2-oxo-5-phenylimidazolidine-4-carboxylate is sourced from PubChem (CID 59485673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).