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

C20H23NO4S — CID 46237630

IUPACethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonyl-3-phenylazetidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccc2)[C@@H](C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H23NO4S/c1-4-25-20(22)19-18(16-8-6-5-7-9-16)15(3)21(19)26(23,24)17-12-10-14(2)11-13-17/h5-13,15,18-19H,4H2,1-3H3/t15-,18-,19+/m1/s1
InChIKeyYHHWULGDSKGRPU-LZQZEXGQSA-N
MW373.47 g/mol
LogP3.10
Rot. Bonds5

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

ethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonyl-3-phenylazetidine-2-carboxylate (PubChem CID 46237630) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is ethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonyl-3-phenylazetidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonyl-3-phenylazetidine-2-carboxylate
PubChem CID46237630
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Nameethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonyl-3-phenylazetidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccc2)[C@@H](C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H23NO4S/c1-4-25-20(22)19-18(16-8-6-5-7-9-16)15(3)21(19)26(23,24)17-12-10-14(2)11-13-17/h5-13,15,18-19H,4H2,1-3H3/t15-,18-,19+/m1/s1
InChIKeyYHHWULGDSKGRPU-LZQZEXGQSA-N
XLogP3.10
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.10
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 (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonyl-3-phenylazetidine-2-carboxylate?
The IUPAC name of ethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonyl-3-phenylazetidine-2-carboxylate (CID 46237630) is ethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonyl-3-phenylazetidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonyl-3-phenylazetidine-2-carboxylate?
The canonical SMILES for ethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonyl-3-phenylazetidine-2-carboxylate is CCOC(=O)[C@@H]1[C@@H](c2ccccc2)[C@@H](C)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonyl-3-phenylazetidine-2-carboxylate?
The InChIKey is YHHWULGDSKGRPU-LZQZEXGQSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-4-25-20(22)19-18(16-8-6-5-7-9-16)15(3)21(19)26(23,24)17-12-10-14(2)11-13-17/h5-13,15,18-19H,4H2,1-3H3/t15-,18-,19+/m1/s1.
What are the key properties of ethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonyl-3-phenylazetidine-2-carboxylate?
ethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonyl-3-phenylazetidine-2-carboxylate has a molecular weight of 373.47 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonyl-3-phenylazetidine-2-carboxylate is sourced from PubChem (CID 46237630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).