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

C21H16F3NO4S2 — CID 59692782

IUPACcis-(1S,2S)-2-phenyl-1-[[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@]1(NS(=O)(=O)c2ccc(-c3cccc(C(F)(F)F)c3)s2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H16F3NO4S2/c22-21(23,24)15-8-4-7-14(11-15)17-9-10-18(30-17)31(28,29)25-20(19(26)27)12-16(20)13-5-2-1-3-6-13/h1-11,16,25H,12H2,(H,26,27)/t16-,20-/m0/s1
InChIKeyKIFGHTZTPSJCJZ-JXFKEZNVSA-N
MW467.49 g/mol
LogP4.72
Rot. Bonds6

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

cis-(1S,2S)-2-phenyl-1-[[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid (PubChem CID 59692782) has the molecular formula C21H16F3NO4S2 and a molecular weight of 467.49 g/mol. Its IUPAC name is cis-(1S,2S)-2-phenyl-1-[[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2S)-2-phenyl-1-[[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
PubChem CID59692782
Molecular FormulaC21H16F3NO4S2
Molecular Weight467.49 g/mol
Exact Mass467.05
IUPAC Namecis-(1S,2S)-2-phenyl-1-[[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@]1(NS(=O)(=O)c2ccc(-c3cccc(C(F)(F)F)c3)s2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H16F3NO4S2/c22-21(23,24)15-8-4-7-14(11-15)17-9-10-18(30-17)31(28,29)25-20(19(26)27)12-16(20)13-5-2-1-3-6-13/h1-11,16,25H,12H2,(H,26,27)/t16-,20-/m0/s1
InChIKeyKIFGHTZTPSJCJZ-JXFKEZNVSA-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 cis-(1S,2S)-2-phenyl-1-[[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2S)-2-phenyl-1-[[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid (CID 59692782) is cis-(1S,2S)-2-phenyl-1-[[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2S)-2-phenyl-1-[[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2S)-2-phenyl-1-[[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid is O=C(O)[C@]1(NS(=O)(=O)c2ccc(-c3cccc(C(F)(F)F)c3)s2)C[C@H]1c1ccccc1.
What is the InChIKey of cis-(1S,2S)-2-phenyl-1-[[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The InChIKey is KIFGHTZTPSJCJZ-JXFKEZNVSA-N. The full InChI is InChI=1S/C21H16F3NO4S2/c22-21(23,24)15-8-4-7-14(11-15)17-9-10-18(30-17)31(28,29)25-20(19(26)27)12-16(20)13-5-2-1-3-6-13/h1-11,16,25H,12H2,(H,26,27)/t16-,20-/m0/s1.
What are the key properties of cis-(1S,2S)-2-phenyl-1-[[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
cis-(1S,2S)-2-phenyl-1-[[5-[3-(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 cis-(1S,2S)-2-phenyl-1-[[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 59692782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).