cis-(1S,2S)-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid

C17H12F3N3O5S2 — CID 59692496

IUPACcis-(1S,2S)-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@]1(NS(=O)(=O)c2ccc(-c3noc(C(F)(F)F)n3)s2)C[C@H]1c1ccccc1
InChIInChI=1S/C17H12F3N3O5S2/c18-17(19,20)14-21-13(22-28-14)11-6-7-12(29-11)30(26,27)23-16(15(24)25)8-10(16)9-4-2-1-3-5-9/h1-7,10,23H,8H2,(H,24,25)/t10-,16-/m0/s1
InChIKeyFEFQMKYPSKHYKE-QFYYESIMSA-N
MW459.43 g/mol
LogP3.11
Rot. Bonds6

About cis-(1S,2S)-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid

cis-(1S,2S)-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid (PubChem CID 59692496) has the molecular formula C17H12F3N3O5S2 and a molecular weight of 459.43 g/mol. Its IUPAC name is cis-(1S,2S)-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2S)-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
PubChem CID59692496
Molecular FormulaC17H12F3N3O5S2
Molecular Weight459.43 g/mol
Exact Mass459.02
IUPAC Namecis-(1S,2S)-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@]1(NS(=O)(=O)c2ccc(-c3noc(C(F)(F)F)n3)s2)C[C@H]1c1ccccc1
InChIInChI=1S/C17H12F3N3O5S2/c18-17(19,20)14-21-13(22-28-14)11-6-7-12(29-11)30(26,27)23-16(15(24)25)8-10(16)9-4-2-1-3-5-9/h1-7,10,23H,8H2,(H,24,25)/t10-,16-/m0/s1
InChIKeyFEFQMKYPSKHYKE-QFYYESIMSA-N
XLogP3.11
TPSA122.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2S)-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid (CID 59692496) is cis-(1S,2S)-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2S)-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2S)-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid is O=C(O)[C@]1(NS(=O)(=O)c2ccc(-c3noc(C(F)(F)F)n3)s2)C[C@H]1c1ccccc1.
What is the InChIKey of cis-(1S,2S)-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The InChIKey is FEFQMKYPSKHYKE-QFYYESIMSA-N. The full InChI is InChI=1S/C17H12F3N3O5S2/c18-17(19,20)14-21-13(22-28-14)11-6-7-12(29-11)30(26,27)23-16(15(24)25)8-10(16)9-4-2-1-3-5-9/h1-7,10,23H,8H2,(H,24,25)/t10-,16-/m0/s1.
What are the key properties of cis-(1S,2S)-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
cis-(1S,2S)-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid has a molecular weight of 459.43 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 59692496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).