ethyl (3R)-2,2-difluoro-3-[(4-methylphenyl)sulfinylamino]-3-phenylpropanoate

C18H19F2NO3S — CID 102245223

IUPACethyl (3R)-2,2-difluoro-3-[(4-methylphenyl)sulfinylamino]-3-phenylpropanoate
SMILESCCOC(=O)C(F)(F)[C@H](NS(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C18H19F2NO3S/c1-3-24-17(22)18(19,20)16(14-7-5-4-6-8-14)21-25(23)15-11-9-13(2)10-12-15/h4-12,16,21H,3H2,1-2H3/t16-,25?/m1/s1
InChIKeyJCXCOFQNEFZPQI-ZRTDVJLTSA-N
MW367.42 g/mol
LogP3.55
Rot. Bonds7

About ethyl (3R)-2,2-difluoro-3-[(4-methylphenyl)sulfinylamino]-3-phenylpropanoate

ethyl (3R)-2,2-difluoro-3-[(4-methylphenyl)sulfinylamino]-3-phenylpropanoate (PubChem CID 102245223) has the molecular formula C18H19F2NO3S and a molecular weight of 367.42 g/mol. Its IUPAC name is ethyl (3R)-2,2-difluoro-3-[(4-methylphenyl)sulfinylamino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (3R)-2,2-difluoro-3-[(4-methylphenyl)sulfinylamino]-3-phenylpropanoate
PubChem CID102245223
Molecular FormulaC18H19F2NO3S
Molecular Weight367.42 g/mol
Exact Mass367.11
IUPAC Nameethyl (3R)-2,2-difluoro-3-[(4-methylphenyl)sulfinylamino]-3-phenylpropanoate
SMILESCCOC(=O)C(F)(F)[C@H](NS(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C18H19F2NO3S/c1-3-24-17(22)18(19,20)16(14-7-5-4-6-8-14)21-25(23)15-11-9-13(2)10-12-15/h4-12,16,21H,3H2,1-2H3/t16-,25?/m1/s1
InChIKeyJCXCOFQNEFZPQI-ZRTDVJLTSA-N
XLogP3.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-Fluoro-phenyl)-3-(toluene-4-sulfonylamino)-propionic acid
CID 3121000
3-{[(4-Methylphenyl)sulfonyl]amino}-3-phenylpropanoic acid
CID 2834575
Methyl 2-(4-methylphenylsulfonamido)-2-phenylacetate
CID 2765029
methyl (2S)-2-[(4-methylbenzene)sulfonamido]-3-phenylpropanoate
CID 728666
3-[(4-Ethylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 2862672
ethenyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 90679314
3-Phenyl-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 45439136
3-(2-Fluorophenyl)-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 145950826
3-[(3,5-Difluorophenyl)sulfonylamino]-3-(2-fluorophenyl)propanoic acid
CID 145959989
3-[(4-Tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 4549587
Ethenyl 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 44326813
3-[(3,5-Difluorophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 45439084

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-2,2-difluoro-3-[(4-methylphenyl)sulfinylamino]-3-phenylpropanoate?
The IUPAC name of ethyl (3R)-2,2-difluoro-3-[(4-methylphenyl)sulfinylamino]-3-phenylpropanoate (CID 102245223) is ethyl (3R)-2,2-difluoro-3-[(4-methylphenyl)sulfinylamino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (3R)-2,2-difluoro-3-[(4-methylphenyl)sulfinylamino]-3-phenylpropanoate?
The canonical SMILES for ethyl (3R)-2,2-difluoro-3-[(4-methylphenyl)sulfinylamino]-3-phenylpropanoate is CCOC(=O)C(F)(F)[C@H](NS(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of ethyl (3R)-2,2-difluoro-3-[(4-methylphenyl)sulfinylamino]-3-phenylpropanoate?
The InChIKey is JCXCOFQNEFZPQI-ZRTDVJLTSA-N. The full InChI is InChI=1S/C18H19F2NO3S/c1-3-24-17(22)18(19,20)16(14-7-5-4-6-8-14)21-25(23)15-11-9-13(2)10-12-15/h4-12,16,21H,3H2,1-2H3/t16-,25?/m1/s1.
What are the key properties of ethyl (3R)-2,2-difluoro-3-[(4-methylphenyl)sulfinylamino]-3-phenylpropanoate?
ethyl (3R)-2,2-difluoro-3-[(4-methylphenyl)sulfinylamino]-3-phenylpropanoate has a molecular weight of 367.42 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-2,2-difluoro-3-[(4-methylphenyl)sulfinylamino]-3-phenylpropanoate is sourced from PubChem (CID 102245223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).