ethyl (3S)-2,2-difluoro-3-(4-fluorophenyl)-3-[[(S)-(4-methylphenyl)sulfinyl]amino]propanoate

C18H18F3NO3S — CID 12032163

IUPACethyl (3S)-2,2-difluoro-3-(4-fluorophenyl)-3-[[(S)-(4-methylphenyl)sulfinyl]amino]propanoate
SMILESCCOC(=O)C(F)(F)[C@@H](N[S@@](=O)c1ccc(C)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H18F3NO3S/c1-3-25-17(23)18(20,21)16(13-6-8-14(19)9-7-13)22-26(24)15-10-4-12(2)5-11-15/h4-11,16,22H,3H2,1-2H3/t16-,26-/m0/s1
InChIKeyBIDCILUJCVBEHU-QMTYFTJSSA-N
MW385.41 g/mol
LogP3.69
Rot. Bonds7

About ethyl (3S)-2,2-difluoro-3-(4-fluorophenyl)-3-[[(S)-(4-methylphenyl)sulfinyl]amino]propanoate

ethyl (3S)-2,2-difluoro-3-(4-fluorophenyl)-3-[[(S)-(4-methylphenyl)sulfinyl]amino]propanoate (PubChem CID 12032163) has the molecular formula C18H18F3NO3S and a molecular weight of 385.41 g/mol. Its IUPAC name is ethyl (3S)-2,2-difluoro-3-(4-fluorophenyl)-3-[[(S)-(4-methylphenyl)sulfinyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (3S)-2,2-difluoro-3-(4-fluorophenyl)-3-[[(S)-(4-methylphenyl)sulfinyl]amino]propanoate
PubChem CID12032163
Molecular FormulaC18H18F3NO3S
Molecular Weight385.41 g/mol
Exact Mass385.10
IUPAC Nameethyl (3S)-2,2-difluoro-3-(4-fluorophenyl)-3-[[(S)-(4-methylphenyl)sulfinyl]amino]propanoate
SMILESCCOC(=O)C(F)(F)[C@@H](N[S@@](=O)c1ccc(C)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H18F3NO3S/c1-3-25-17(23)18(20,21)16(13-6-8-14(19)9-7-13)22-26(24)15-10-4-12(2)5-11-15/h4-11,16,22H,3H2,1-2H3/t16-,26-/m0/s1
InChIKeyBIDCILUJCVBEHU-QMTYFTJSSA-N
XLogP3.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-2,2-difluoro-3-(4-fluorophenyl)-3-[[(S)-(4-methylphenyl)sulfinyl]amino]propanoate?
The IUPAC name of ethyl (3S)-2,2-difluoro-3-(4-fluorophenyl)-3-[[(S)-(4-methylphenyl)sulfinyl]amino]propanoate (CID 12032163) is ethyl (3S)-2,2-difluoro-3-(4-fluorophenyl)-3-[[(S)-(4-methylphenyl)sulfinyl]amino]propanoate.
What is the SMILES notation for ethyl (3S)-2,2-difluoro-3-(4-fluorophenyl)-3-[[(S)-(4-methylphenyl)sulfinyl]amino]propanoate?
The canonical SMILES for ethyl (3S)-2,2-difluoro-3-(4-fluorophenyl)-3-[[(S)-(4-methylphenyl)sulfinyl]amino]propanoate is CCOC(=O)C(F)(F)[C@@H](N[S@@](=O)c1ccc(C)cc1)c1ccc(F)cc1.
What is the InChIKey of ethyl (3S)-2,2-difluoro-3-(4-fluorophenyl)-3-[[(S)-(4-methylphenyl)sulfinyl]amino]propanoate?
The InChIKey is BIDCILUJCVBEHU-QMTYFTJSSA-N. The full InChI is InChI=1S/C18H18F3NO3S/c1-3-25-17(23)18(20,21)16(13-6-8-14(19)9-7-13)22-26(24)15-10-4-12(2)5-11-15/h4-11,16,22H,3H2,1-2H3/t16-,26-/m0/s1.
What are the key properties of ethyl (3S)-2,2-difluoro-3-(4-fluorophenyl)-3-[[(S)-(4-methylphenyl)sulfinyl]amino]propanoate?
ethyl (3S)-2,2-difluoro-3-(4-fluorophenyl)-3-[[(S)-(4-methylphenyl)sulfinyl]amino]propanoate has a molecular weight of 385.41 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-2,2-difluoro-3-(4-fluorophenyl)-3-[[(S)-(4-methylphenyl)sulfinyl]amino]propanoate is sourced from PubChem (CID 12032163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).