1-O-ethyl 4-O-methyl (2R,3S)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]butanedioate

C20H22ClNO6S — CID 134922139

IUPAC1-O-ethyl 4-O-methyl (2R,3S)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]butanedioate
SMILESCCOC(=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](C(=O)OC)c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClNO6S/c1-4-28-20(24)18(22-29(25,26)16-11-5-13(2)6-12-16)17(19(23)27-3)14-7-9-15(21)10-8-14/h5-12,17-18,22H,4H2,1-3H3/t17-,18+/m0/s1
InChIKeyUHDDQUXDIQULPS-ZWKOTPCHSA-N
MW439.92 g/mol
LogP2.82
Rot. Bonds8

About 1-O-ethyl 4-O-methyl (2R,3S)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]butanedioate

1-O-ethyl 4-O-methyl (2R,3S)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]butanedioate (PubChem CID 134922139) has the molecular formula C20H22ClNO6S and a molecular weight of 439.92 g/mol. Its IUPAC name is 1-O-ethyl 4-O-methyl (2R,3S)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]butanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-methyl (2R,3S)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]butanedioate
PubChem CID134922139
Molecular FormulaC20H22ClNO6S
Molecular Weight439.92 g/mol
Exact Mass439.09
IUPAC Name1-O-ethyl 4-O-methyl (2R,3S)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]butanedioate
SMILESCCOC(=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](C(=O)OC)c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClNO6S/c1-4-28-20(24)18(22-29(25,26)16-11-5-13(2)6-12-16)17(19(23)27-3)14-7-9-15(21)10-8-14/h5-12,17-18,22H,4H2,1-3H3/t17-,18+/m0/s1
InChIKeyUHDDQUXDIQULPS-ZWKOTPCHSA-N
XLogP2.82
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-O-ethyl 4-O-methyl (2R,3S)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]butanedioate 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

(2R)-2-{[4-(4-chlorophenyl)benzene]sulfonamido}-3-phenylpropanoic acid
CID 25263183
3-(4-Chlorophenyl)-2-{[(4-methylphenyl)sulfonyl]amino}propanoic acid
CID 2766962
((4'-Chloro-[1,1'-biphenyl]-4-yl)sulfonyl)phenylalanine
CID 44323170
2-(4-Chloro-benzenesulfonylamino)-3-Phenyl-propionic acid methyl ester
CID 3330873
methyl (2S)-2-[[5-chloro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]sulfonylamino]-3-(6-fluoro-2,3-dimethylphenyl)butanoate
CID 167519180
methyl (2S,3R)-3-chloro-3-(2-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 11761219
Diethyl 2-[(2-chlorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate
CID 23659118
methyl (2S,3R)-3-(4-chlorophenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 46217067
ethyl (2S,3R)-3-bromo-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 101240514
1-O-ethyl 4-O-methyl (2R,3S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylbutanedioate
CID 134922291
ethyl (2R)-2-(4-chlorophenyl)-3-methylidene-2-[(4-methylphenyl)sulfonylamino]-4-oxopentanoate
CID 134949149
ethyl (2S)-2-(2-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]acetate
CID 134959203

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-methyl (2R,3S)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]butanedioate?
The IUPAC name of 1-O-ethyl 4-O-methyl (2R,3S)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]butanedioate (CID 134922139) is 1-O-ethyl 4-O-methyl (2R,3S)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]butanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-methyl (2R,3S)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]butanedioate?
The canonical SMILES for 1-O-ethyl 4-O-methyl (2R,3S)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]butanedioate is CCOC(=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](C(=O)OC)c1ccc(Cl)cc1.
What is the InChIKey of 1-O-ethyl 4-O-methyl (2R,3S)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]butanedioate?
The InChIKey is UHDDQUXDIQULPS-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H22ClNO6S/c1-4-28-20(24)18(22-29(25,26)16-11-5-13(2)6-12-16)17(19(23)27-3)14-7-9-15(21)10-8-14/h5-12,17-18,22H,4H2,1-3H3/t17-,18+/m0/s1.
What are the key properties of 1-O-ethyl 4-O-methyl (2R,3S)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]butanedioate?
1-O-ethyl 4-O-methyl (2R,3S)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]butanedioate has a molecular weight of 439.92 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-methyl (2R,3S)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]butanedioate is sourced from PubChem (CID 134922139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).