methyl 1-(4-methylphenyl)sulfonyl-2-phenylazetidine-2-carboxylate

C18H19NO4S — CID 134836995

IUPACmethyl 1-(4-methylphenyl)sulfonyl-2-phenylazetidine-2-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H19NO4S/c1-14-8-10-16(11-9-14)24(21,22)19-13-12-18(19,17(20)23-2)15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3
InChIKeyJLGBHGYWXGKQBB-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.46
Rot. Bonds4

About methyl 1-(4-methylphenyl)sulfonyl-2-phenylazetidine-2-carboxylate

methyl 1-(4-methylphenyl)sulfonyl-2-phenylazetidine-2-carboxylate (PubChem CID 134836995) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is methyl 1-(4-methylphenyl)sulfonyl-2-phenylazetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-methylphenyl)sulfonyl-2-phenylazetidine-2-carboxylate
PubChem CID134836995
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Namemethyl 1-(4-methylphenyl)sulfonyl-2-phenylazetidine-2-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H19NO4S/c1-14-8-10-16(11-9-14)24(21,22)19-13-12-18(19,17(20)23-2)15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3
InChIKeyJLGBHGYWXGKQBB-UHFFFAOYSA-N
XLogP2.46
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-[[3-[[(1R)-2-methoxy-2-oxo-1-phenylethyl]-methylsulfamoyl]phenyl]sulfonyl-methylamino]-2-phenylacetate
CID 24761718
Methyl 2-(4-methylphenylsulfonamido)-2-phenylacetate
CID 2765029
Methyl 2-[(4-methylphenyl)sulfonyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxylate
CID 2946735
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
(2S,3S)-(+)-N-(p-toluenesulfinyl)-2-carbomethoxy-3-phenylaziridine
CID 10245181
methyl (2S,3R)-1-(4-methylphenyl)sulfinyl-3-phenylaziridine-2-carboxylate
CID 10470972
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
(2RS,5SR)-3-[5-(4-fluoro-phenyl)-1-(toluene-4-sulfonyl)-pyrrolidin-2-yl]-propionic acid methyl ester
CID 69596717
(2R,5S)-3-[5-(4-fluoro-phenyl)-1-(toluene-4-sulfonyl)-pyrrolidin-2-yl]-propionic acid methyl ester
CID 69596791

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-methylphenyl)sulfonyl-2-phenylazetidine-2-carboxylate?
The IUPAC name of methyl 1-(4-methylphenyl)sulfonyl-2-phenylazetidine-2-carboxylate (CID 134836995) is methyl 1-(4-methylphenyl)sulfonyl-2-phenylazetidine-2-carboxylate.
What is the SMILES notation for methyl 1-(4-methylphenyl)sulfonyl-2-phenylazetidine-2-carboxylate?
The canonical SMILES for methyl 1-(4-methylphenyl)sulfonyl-2-phenylazetidine-2-carboxylate is COC(=O)C1(c2ccccc2)CCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 1-(4-methylphenyl)sulfonyl-2-phenylazetidine-2-carboxylate?
The InChIKey is JLGBHGYWXGKQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-14-8-10-16(11-9-14)24(21,22)19-13-12-18(19,17(20)23-2)15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3.
What are the key properties of methyl 1-(4-methylphenyl)sulfonyl-2-phenylazetidine-2-carboxylate?
methyl 1-(4-methylphenyl)sulfonyl-2-phenylazetidine-2-carboxylate has a molecular weight of 345.42 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-methylphenyl)sulfonyl-2-phenylazetidine-2-carboxylate is sourced from PubChem (CID 134836995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).