trans-(1R,2S)-2-(2-methoxyphenyl)-2-methyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid

C20H17F3N2O6S2 — CID 67525559

About trans-(1R,2S)-2-(2-methoxyphenyl)-2-methyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid

trans-(1R,2S)-2-(2-methoxyphenyl)-2-methyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid (PubChem CID 67525559) has the molecular formula C20H17F3N2O6S2 and a molecular weight of 502.49 g/mol. Its IUPAC name is trans-(1R,2S)-2-(2-methoxyphenyl)-2-methyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2S)-2-(2-methoxyphenyl)-2-methyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
• PubChem CID: 67525559
• Molecular Formula: C20H17F3N2O6S2
• Molecular Weight: 502.49 g/mol
• Exact Mass: 502.05
• IUPAC Name: trans-(1R,2S)-2-(2-methoxyphenyl)-2-methyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
• SMILES: COc1ccccc1[C@]1(C)C[C@]1(NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)s1)C(=O)O
• InChI: InChI=1S/C20H17F3N2O6S2/c1-18(11-5-3-4-6-13(11)30-2)10-19(18,17(26)27)25-33(28,29)16-8-7-14(32-16)12-9-15(31-24-12)20(21,22)23/h3-9,25H,10H2,1-2H3,(H,26,27)/t18-,19-/m0/s1
• InChIKey: MDYGPJYUGIACKY-OALUTQOASA-N
• XLogP: 3.89
• TPSA: 118.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.49
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-(2-methoxyphenyl)-2-methyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1R,2S)-2-(2-methoxyphenyl)-2-methyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid (CID 67525559) is trans-(1R,2S)-2-(2-methoxyphenyl)-2-methyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,2S)-2-(2-methoxyphenyl)-2-methyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1R,2S)-2-(2-methoxyphenyl)-2-methyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid is COc1ccccc1[C@]1(C)C[C@]1(NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)s1)C(=O)O.

What is the InChIKey of trans-(1R,2S)-2-(2-methoxyphenyl)-2-methyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?

The InChIKey is MDYGPJYUGIACKY-OALUTQOASA-N. The full InChI is InChI=1S/C20H17F3N2O6S2/c1-18(11-5-3-4-6-13(11)30-2)10-19(18,17(26)27)25-33(28,29)16-8-7-14(32-16)12-9-15(31-24-12)20(21,22)23/h3-9,25H,10H2,1-2H3,(H,26,27)/t18-,19-/m0/s1.

What are the key properties of trans-(1R,2S)-2-(2-methoxyphenyl)-2-methyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?

trans-(1R,2S)-2-(2-methoxyphenyl)-2-methyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid has a molecular weight of 502.49 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-2-(2-methoxyphenyl)-2-methyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 67525559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).