2-phenyl-1-[[5-[4-(1,1,2-trifluoroethoxy)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid

C22H18F3NO5S2 — CID 70334082

IUPAC2-phenyl-1-[[5-[4-(1,1,2-trifluoroethoxy)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(OC(F)(F)CF)cc3)s2)CC1c1ccccc1
InChIInChI=1S/C22H18F3NO5S2/c23-13-22(24,25)31-16-8-6-15(7-9-16)18-10-11-19(32-18)33(29,30)26-21(20(27)28)12-17(21)14-4-2-1-3-5-14/h1-11,17,26H,12-13H2,(H,27,28)
InChIKeyYFWZKUQUXGXISY-UHFFFAOYSA-N
MW497.52 g/mol
LogP4.65
Rot. Bonds9

About 2-phenyl-1-[[5-[4-(1,1,2-trifluoroethoxy)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid

2-phenyl-1-[[5-[4-(1,1,2-trifluoroethoxy)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid (PubChem CID 70334082) has the molecular formula C22H18F3NO5S2 and a molecular weight of 497.52 g/mol. Its IUPAC name is 2-phenyl-1-[[5-[4-(1,1,2-trifluoroethoxy)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-phenyl-1-[[5-[4-(1,1,2-trifluoroethoxy)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
PubChem CID70334082
Molecular FormulaC22H18F3NO5S2
Molecular Weight497.52 g/mol
Exact Mass497.06
IUPAC Name2-phenyl-1-[[5-[4-(1,1,2-trifluoroethoxy)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(OC(F)(F)CF)cc3)s2)CC1c1ccccc1
InChIInChI=1S/C22H18F3NO5S2/c23-13-22(24,25)31-16-8-6-15(7-9-16)18-10-11-19(32-18)33(29,30)26-21(20(27)28)12-17(21)14-4-2-1-3-5-14/h1-11,17,26H,12-13H2,(H,27,28)
InChIKeyYFWZKUQUXGXISY-UHFFFAOYSA-N
XLogP4.65
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.52
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[[5-[4-(1,1,2-trifluoroethoxy)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-phenyl-1-[[5-[4-(1,1,2-trifluoroethoxy)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid (CID 70334082) is 2-phenyl-1-[[5-[4-(1,1,2-trifluoroethoxy)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-phenyl-1-[[5-[4-(1,1,2-trifluoroethoxy)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-phenyl-1-[[5-[4-(1,1,2-trifluoroethoxy)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid is O=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(OC(F)(F)CF)cc3)s2)CC1c1ccccc1.
What is the InChIKey of 2-phenyl-1-[[5-[4-(1,1,2-trifluoroethoxy)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The InChIKey is YFWZKUQUXGXISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO5S2/c23-13-22(24,25)31-16-8-6-15(7-9-16)18-10-11-19(32-18)33(29,30)26-21(20(27)28)12-17(21)14-4-2-1-3-5-14/h1-11,17,26H,12-13H2,(H,27,28).
What are the key properties of 2-phenyl-1-[[5-[4-(1,1,2-trifluoroethoxy)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
2-phenyl-1-[[5-[4-(1,1,2-trifluoroethoxy)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid has a molecular weight of 497.52 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[[5-[4-(1,1,2-trifluoroethoxy)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 70334082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).