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

C21H16F3NO4S2 — CID 11488162

IUPAC2-phenyl-1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)s2)CC1c1ccccc1
InChIInChI=1S/C21H16F3NO4S2/c22-21(23,24)15-8-6-14(7-9-15)17-10-11-18(30-17)31(28,29)25-20(19(26)27)12-16(20)13-4-2-1-3-5-13/h1-11,16,25H,12H2,(H,26,27)
InChIKeyXWQQRKRVBOFNJB-UHFFFAOYSA-N
MW467.49 g/mol
LogP4.72
Rot. Bonds6

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

2-phenyl-1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid (PubChem CID 11488162) has the molecular formula C21H16F3NO4S2 and a molecular weight of 467.49 g/mol. Its IUPAC name is 2-phenyl-1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-phenyl-1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
PubChem CID11488162
Molecular FormulaC21H16F3NO4S2
Molecular Weight467.49 g/mol
Exact Mass467.05
IUPAC Name2-phenyl-1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)s2)CC1c1ccccc1
InChIInChI=1S/C21H16F3NO4S2/c22-21(23,24)15-8-6-14(7-9-15)17-10-11-18(30-17)31(28,29)25-20(19(26)27)12-16(20)13-4-2-1-3-5-13/h1-11,16,25H,12H2,(H,26,27)
InChIKeyXWQQRKRVBOFNJB-UHFFFAOYSA-N
XLogP4.72
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-phenyl-1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid (CID 11488162) is 2-phenyl-1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-phenyl-1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-phenyl-1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid is O=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)s2)CC1c1ccccc1.
What is the InChIKey of 2-phenyl-1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The InChIKey is XWQQRKRVBOFNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO4S2/c22-21(23,24)15-8-6-14(7-9-15)17-10-11-18(30-17)31(28,29)25-20(19(26)27)12-16(20)13-4-2-1-3-5-13/h1-11,16,25H,12H2,(H,26,27).
What are the key properties of 2-phenyl-1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
2-phenyl-1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid has a molecular weight of 467.49 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 11488162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).