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

C25H25NO4S — CID 10765339

IUPACethyl (2R,3R,4R)-1-(4-methylphenyl)sulfonyl-3,4-diphenylazetidine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](c2ccccc2)[C@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H25NO4S/c1-3-30-25(27)24-22(19-10-6-4-7-11-19)23(20-12-8-5-9-13-20)26(24)31(28,29)21-16-14-18(2)15-17-21/h4-17,22-24H,3H2,1-2H3/t22-,23+,24-/m1/s1
InChIKeyYYSWZCDEALAXMN-TZRRMPRUSA-N
MW435.55 g/mol
LogP4.46
Rot. Bonds6

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

ethyl (2R,3R,4R)-1-(4-methylphenyl)sulfonyl-3,4-diphenylazetidine-2-carboxylate (PubChem CID 10765339) has the molecular formula C25H25NO4S and a molecular weight of 435.55 g/mol. Its IUPAC name is ethyl (2R,3R,4R)-1-(4-methylphenyl)sulfonyl-3,4-diphenylazetidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R,4R)-1-(4-methylphenyl)sulfonyl-3,4-diphenylazetidine-2-carboxylate
PubChem CID10765339
Molecular FormulaC25H25NO4S
Molecular Weight435.55 g/mol
Exact Mass435.15
IUPAC Nameethyl (2R,3R,4R)-1-(4-methylphenyl)sulfonyl-3,4-diphenylazetidine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](c2ccccc2)[C@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H25NO4S/c1-3-30-25(27)24-22(19-10-6-4-7-11-19)23(20-12-8-5-9-13-20)26(24)31(28,29)21-16-14-18(2)15-17-21/h4-17,22-24H,3H2,1-2H3/t22-,23+,24-/m1/s1
InChIKeyYYSWZCDEALAXMN-TZRRMPRUSA-N
XLogP4.46
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.46
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-(Toluene-4-sulfonyl)-piperidine-2-carboxylic acid 4-phenyl-butyl ester
CID 9909789
Methyl 2-[(4-methylphenyl)sulfonyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxylate
CID 2946735
Ethyl 2-tosyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 50925116
Ethyl 5-tert-butyl-4-methyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate
CID 53382875
3-Benzyl-4-oxo-1-(toluene-4-sulfonyl)-azetidine-2-carboxylic acid benzyl ester
CID 10694806
Methyl 1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate
CID 11325007
Ethyl 1-[(4-methylphenyl)sulfonyl]-3-phenyl-2-aziridinecarboxylate
CID 15710276
methyl (2R,6S)-6-(3-fluorophenyl)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylate
CID 135077713
ethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate
CID 10914941
methyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate
CID 11142135
ethyl 2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 5105711

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R,4R)-1-(4-methylphenyl)sulfonyl-3,4-diphenylazetidine-2-carboxylate?
The IUPAC name of ethyl (2R,3R,4R)-1-(4-methylphenyl)sulfonyl-3,4-diphenylazetidine-2-carboxylate (CID 10765339) is ethyl (2R,3R,4R)-1-(4-methylphenyl)sulfonyl-3,4-diphenylazetidine-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R,4R)-1-(4-methylphenyl)sulfonyl-3,4-diphenylazetidine-2-carboxylate?
The canonical SMILES for ethyl (2R,3R,4R)-1-(4-methylphenyl)sulfonyl-3,4-diphenylazetidine-2-carboxylate is CCOC(=O)[C@H]1[C@H](c2ccccc2)[C@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2R,3R,4R)-1-(4-methylphenyl)sulfonyl-3,4-diphenylazetidine-2-carboxylate?
The InChIKey is YYSWZCDEALAXMN-TZRRMPRUSA-N. The full InChI is InChI=1S/C25H25NO4S/c1-3-30-25(27)24-22(19-10-6-4-7-11-19)23(20-12-8-5-9-13-20)26(24)31(28,29)21-16-14-18(2)15-17-21/h4-17,22-24H,3H2,1-2H3/t22-,23+,24-/m1/s1.
What are the key properties of ethyl (2R,3R,4R)-1-(4-methylphenyl)sulfonyl-3,4-diphenylazetidine-2-carboxylate?
ethyl (2R,3R,4R)-1-(4-methylphenyl)sulfonyl-3,4-diphenylazetidine-2-carboxylate has a molecular weight of 435.55 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R,4R)-1-(4-methylphenyl)sulfonyl-3,4-diphenylazetidine-2-carboxylate is sourced from PubChem (CID 10765339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).