ethyl (2R,3R)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate

C20H21NO6S — CID 134873702

IUPACethyl (2R,3R)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](c2ccc(OC)cc2)C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H21NO6S/c1-4-27-20(23)18-17(14-7-9-15(26-3)10-8-14)19(22)21(18)28(24,25)16-11-5-13(2)6-12-16/h5-12,17-18H,4H2,1-3H3/t17-,18-/m1/s1
InChIKeyFRGAGGKSXJGMFC-QZTJIDSGSA-N
MW403.46 g/mol
LogP2.25
Rot. Bonds6

About ethyl (2R,3R)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate

ethyl (2R,3R)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate (PubChem CID 134873702) has the molecular formula C20H21NO6S and a molecular weight of 403.46 g/mol. Its IUPAC name is ethyl (2R,3R)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate
PubChem CID134873702
Molecular FormulaC20H21NO6S
Molecular Weight403.46 g/mol
Exact Mass403.11
IUPAC Nameethyl (2R,3R)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](c2ccc(OC)cc2)C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H21NO6S/c1-4-27-20(23)18-17(14-7-9-15(26-3)10-8-14)19(22)21(18)28(24,25)16-11-5-13(2)6-12-16/h5-12,17-18H,4H2,1-3H3/t17-,18-/m1/s1
InChIKeyFRGAGGKSXJGMFC-QZTJIDSGSA-N
XLogP2.25
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate?
The IUPAC name of ethyl (2R,3R)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate (CID 134873702) is ethyl (2R,3R)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate?
The canonical SMILES for ethyl (2R,3R)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate is CCOC(=O)[C@H]1[C@@H](c2ccc(OC)cc2)C(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2R,3R)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate?
The InChIKey is FRGAGGKSXJGMFC-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H21NO6S/c1-4-27-20(23)18-17(14-7-9-15(26-3)10-8-14)19(22)21(18)28(24,25)16-11-5-13(2)6-12-16/h5-12,17-18H,4H2,1-3H3/t17-,18-/m1/s1.
What are the key properties of ethyl (2R,3R)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate?
ethyl (2R,3R)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate has a molecular weight of 403.46 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 134873702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).