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

C19H18ClNO5S — CID 134873701

IUPACethyl (2R,3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H18ClNO5S/c1-3-26-19(23)17-16(13-6-8-14(20)9-7-13)18(22)21(17)27(24,25)15-10-4-12(2)5-11-15/h4-11,16-17H,3H2,1-2H3/t16-,17-/m1/s1
InChIKeyMXPOYNLVUPIYMH-IAGOWNOFSA-N
MW407.88 g/mol
LogP2.89
Rot. Bonds5

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

ethyl (2R,3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate (PubChem CID 134873701) has the molecular formula C19H18ClNO5S and a molecular weight of 407.88 g/mol. Its IUPAC name is ethyl (2R,3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate
PubChem CID134873701
Molecular FormulaC19H18ClNO5S
Molecular Weight407.88 g/mol
Exact Mass407.06
IUPAC Nameethyl (2R,3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H18ClNO5S/c1-3-26-19(23)17-16(13-6-8-14(20)9-7-13)18(22)21(17)27(24,25)15-10-4-12(2)5-11-15/h4-11,16-17H,3H2,1-2H3/t16-,17-/m1/s1
InChIKeyMXPOYNLVUPIYMH-IAGOWNOFSA-N
XLogP2.89
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(Toluene-4-sulfonyl)-piperidine-2-carboxylic acid 3-(4-chloro-phenyl)-propyl ester
CID 44280790
Ethyl 1-(4-methylphenyl)sulfonyl-4-oxo-3,3-diphenylazetidine-2-carboxylate
CID 10895632
ethyl (2R,3R)-3-benzyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate
CID 11269209
ethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylazetidine-2-carboxylate
CID 11406156
ethyl (2R)-1-(4-methylphenyl)sulfonyl-4-oxo-3,3-diphenylazetidine-2-carboxylate
CID 101073405
ethyl (2S,3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate
CID 134948141
ethyl (2R,3R,4S)-1-(benzenesulfonyl)-4-methyl-3-phenylazetidine-2-carboxylate
CID 134984964
1-[4-(4-Chlorophenyl)phenyl]sulfonyl-3-phenylazetidine-2-carboxylic acid
CID 23381609
trans-ethyl (1S,2R)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]-2-phenylcyclopropane-1-carboxylate
CID 59817499
ethyl (2S,3R,4R)-4-[(4-chlorophenyl)methyl]-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 118220982
Ethyl 3-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylazetidine-2-carboxylate
CID 5241759
Ethyl 1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylazetidine-2-carboxylate
CID 5241760

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate?
The IUPAC name of ethyl (2R,3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate (CID 134873701) is ethyl (2R,3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate?
The canonical SMILES for ethyl (2R,3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate is CCOC(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)C(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2R,3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate?
The InChIKey is MXPOYNLVUPIYMH-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H18ClNO5S/c1-3-26-19(23)17-16(13-6-8-14(20)9-7-13)18(22)21(17)27(24,25)15-10-4-12(2)5-11-15/h4-11,16-17H,3H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of ethyl (2R,3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate?
ethyl (2R,3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate has a molecular weight of 407.88 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 134873701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).