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

C19H21NO4S — CID 46237632

IUPACethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-phenylazetidine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](c2ccccc2)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H21NO4S/c1-3-24-19(21)18-17(15-7-5-4-6-8-15)13-20(18)25(22,23)16-11-9-14(2)10-12-16/h4-12,17-18H,3,13H2,1-2H3/t17-,18+/m0/s1
InChIKeyXRNCDTWTKODVEW-ZWKOTPCHSA-N
MW359.45 g/mol
LogP2.71
Rot. Bonds5

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

ethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-phenylazetidine-2-carboxylate (PubChem CID 46237632) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is ethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-phenylazetidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-phenylazetidine-2-carboxylate
PubChem CID46237632
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Nameethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-phenylazetidine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](c2ccccc2)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H21NO4S/c1-3-24-19(21)18-17(15-7-5-4-6-8-15)13-20(18)25(22,23)16-11-9-14(2)10-12-16/h4-12,17-18H,3,13H2,1-2H3/t17-,18+/m0/s1
InChIKeyXRNCDTWTKODVEW-ZWKOTPCHSA-N
XLogP2.71
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(Toluene-4-sulfonyl)-piperidine-2-carboxylic acid 4-phenyl-1-(3-phenyl-propyl)-butyl ester
CID 9936936
1-Benzenesulfonyl-piperidine-2-carboxylic acid 4-phenyl-butyl ester
CID 9865798
1-(Toluene-4-sulfonyl)-piperidine-2-carboxylic acid 4-phenyl-butyl ester
CID 9909789
1-Benzenesulfonyl-piperidine-2-carboxylic acid 3-(4-fluoro-phenyl)-propyl ester
CID 44280919
Ethyl 3-methyl-1-(4-methylphenylsulfonyl)-4-phenylhexahydro-4-pyridinecarboxylate
CID 10046625
1-(Toluene-4-sulfonyl)-piperidine-2-carboxylic acid 3-(4-fluoro-phenyl)-propyl ester
CID 44280791
Ethyl 2-tosyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 50925116
methyl (2S)-3-cyclohexyl-2-[(4-propan-2-ylphenyl)sulfonylamino]propanoate
CID 172437782
Ethyl 1-[4-(fluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate
CID 69541866
Methyl 1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate
CID 11325007
Ethyl 1-[(4-methylphenyl)sulfonyl]-3-phenyl-2-aziridinecarboxylate
CID 15710276
methyl (2R)-3-(cyclohexen-1-yl)-2-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 176425711

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-phenylazetidine-2-carboxylate?
The IUPAC name of ethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-phenylazetidine-2-carboxylate (CID 46237632) is ethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-phenylazetidine-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-phenylazetidine-2-carboxylate?
The canonical SMILES for ethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-phenylazetidine-2-carboxylate is CCOC(=O)[C@H]1[C@H](c2ccccc2)CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-phenylazetidine-2-carboxylate?
The InChIKey is XRNCDTWTKODVEW-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-3-24-19(21)18-17(15-7-5-4-6-8-15)13-20(18)25(22,23)16-11-9-14(2)10-12-16/h4-12,17-18H,3,13H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of ethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-phenylazetidine-2-carboxylate?
ethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-phenylazetidine-2-carboxylate has a molecular weight of 359.45 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-phenylazetidine-2-carboxylate is sourced from PubChem (CID 46237632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).