ethyl (3S)-3-(4-methylphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate

C19H20F3NO5S — CID 164861943

IUPACethyl (3S)-3-(4-methylphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate
SMILESCCOC(=O)C[C@H](NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1ccc(C)cc1
InChIInChI=1S/C19H20F3NO5S/c1-3-27-18(24)12-17(14-6-4-13(2)5-7-14)23-29(25,26)16-10-8-15(9-11-16)28-19(20,21)22/h4-11,17,23H,3,12H2,1-2H3/t17-/m0/s1
InChIKeyKLWFCLOUDDYPTR-KRWDZBQOSA-N
MW431.43 g/mol
LogP3.87
Rot. Bonds8

About ethyl (3S)-3-(4-methylphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate

ethyl (3S)-3-(4-methylphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate (PubChem CID 164861943) has the molecular formula C19H20F3NO5S and a molecular weight of 431.43 g/mol. Its IUPAC name is ethyl (3S)-3-(4-methylphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(4-methylphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate
PubChem CID164861943
Molecular FormulaC19H20F3NO5S
Molecular Weight431.43 g/mol
Exact Mass431.10
IUPAC Nameethyl (3S)-3-(4-methylphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate
SMILESCCOC(=O)C[C@H](NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1ccc(C)cc1
InChIInChI=1S/C19H20F3NO5S/c1-3-27-18(24)12-17(14-6-4-13(2)5-7-14)23-29(25,26)16-10-8-15(9-11-16)28-19(20,21)22/h4-11,17,23H,3,12H2,1-2H3/t17-/m0/s1
InChIKeyKLWFCLOUDDYPTR-KRWDZBQOSA-N
XLogP3.87
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.43
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(4-methylphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate
CID 164862354
ethyl 3-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 4013982
ethyl (3R)-3-(4-ethoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7045147
ethyl (3S)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]-3-[3-(trifluoromethyl)phenyl]propanoate
CID 164861953
ethyl 3-(2-ethoxyphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate
CID 174236136
diethyl 2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanedioate
CID 3716840
3-(4-ethoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 3788458
ethyl 5-[(4-methylphenyl)sulfonylamino]-3-oxo-5-phenylpentanoate
CID 102079264
ethyl 3-methyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]butanoate
CID 2809519
(3S)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 674533
[(2S)-2-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]carbamic acid
CID 170430265
ethyl (3R)-3-(4-methylphenyl)-3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate
CID 7044296

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(4-methylphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate?
The IUPAC name of ethyl (3S)-3-(4-methylphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate (CID 164861943) is ethyl (3S)-3-(4-methylphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate.
What is the SMILES notation for ethyl (3S)-3-(4-methylphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate?
The canonical SMILES for ethyl (3S)-3-(4-methylphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate is CCOC(=O)C[C@H](NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1ccc(C)cc1.
What is the InChIKey of ethyl (3S)-3-(4-methylphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate?
The InChIKey is KLWFCLOUDDYPTR-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20F3NO5S/c1-3-27-18(24)12-17(14-6-4-13(2)5-7-14)23-29(25,26)16-10-8-15(9-11-16)28-19(20,21)22/h4-11,17,23H,3,12H2,1-2H3/t17-/m0/s1.
What are the key properties of ethyl (3S)-3-(4-methylphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate?
ethyl (3S)-3-(4-methylphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate has a molecular weight of 431.43 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(4-methylphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 164861943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).