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

C19H17F6NO5S — CID 164861953

IUPACethyl (3S)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]-3-[3-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C[C@H](NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H17F6NO5S/c1-2-30-17(27)11-16(12-4-3-5-13(10-12)18(20,21)22)26-32(28,29)15-8-6-14(7-9-15)31-19(23,24)25/h3-10,16,26H,2,11H2,1H3/t16-/m0/s1
InChIKeyBUQXZDAAJZTWKE-INIZCTEOSA-N
MW485.40 g/mol
LogP4.58
Rot. Bonds8

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

ethyl (3S)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]-3-[3-(trifluoromethyl)phenyl]propanoate (PubChem CID 164861953) has the molecular formula C19H17F6NO5S and a molecular weight of 485.40 g/mol. Its IUPAC name is ethyl (3S)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]-3-[3-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]-3-[3-(trifluoromethyl)phenyl]propanoate
PubChem CID164861953
Molecular FormulaC19H17F6NO5S
Molecular Weight485.40 g/mol
Exact Mass485.07
IUPAC Nameethyl (3S)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]-3-[3-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C[C@H](NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H17F6NO5S/c1-2-30-17(27)11-16(12-4-3-5-13(10-12)18(20,21)22)26-32(28,29)15-8-6-14(7-9-15)31-19(23,24)25/h3-10,16,26H,2,11H2,1H3/t16-/m0/s1
InChIKeyBUQXZDAAJZTWKE-INIZCTEOSA-N
XLogP4.58
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.40
LogP ≤ 54.58
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 (3S)-3-(4-methylphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate
CID 164861943
ethyl 3-(2-ethoxyphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate
CID 174236136
diethyl 2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanedioate
CID 3716840
ethyl 3-[(3,4-difluorophenyl)sulfonylamino]-3-(3-methoxyphenyl)propanoate
CID 55914953
N-[(1S)-2-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]-4-phenoxybenzenesulfonamide
CID 164862066
[(2S)-2-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]carbamic acid
CID 170430265
ethyl 3-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 4013982
ethyl 3-methyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]butanoate
CID 2809519
3-chloro-N-[2-(methylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 171593489
ethyl (3R)-3-(4-ethoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7045147
3-(3,5-dichlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid
CID 170430464

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]-3-[3-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl (3S)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]-3-[3-(trifluoromethyl)phenyl]propanoate (CID 164861953) is ethyl (3S)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]-3-[3-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl (3S)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]-3-[3-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl (3S)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]-3-[3-(trifluoromethyl)phenyl]propanoate is CCOC(=O)C[C@H](NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl (3S)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]-3-[3-(trifluoromethyl)phenyl]propanoate?
The InChIKey is BUQXZDAAJZTWKE-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17F6NO5S/c1-2-30-17(27)11-16(12-4-3-5-13(10-12)18(20,21)22)26-32(28,29)15-8-6-14(7-9-15)31-19(23,24)25/h3-10,16,26H,2,11H2,1H3/t16-/m0/s1.
What are the key properties of ethyl (3S)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]-3-[3-(trifluoromethyl)phenyl]propanoate?
ethyl (3S)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]-3-[3-(trifluoromethyl)phenyl]propanoate has a molecular weight of 485.40 g/mol, XLogP of 4.58, 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-(trifluoromethoxy)phenyl]sulfonylamino]-3-[3-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 164861953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).