trans-(1S,2R)-2-(4-chlorophenyl)-2-methyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid

C19H14ClF3N2O5S2 — CID 59692767

IUPACtrans-(1S,2R)-2-(4-chlorophenyl)-2-methyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
SMILESC[C@]1(c2ccc(Cl)cc2)C[C@@]1(NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)s1)C(=O)O
InChIInChI=1S/C19H14ClF3N2O5S2/c1-17(10-2-4-11(20)5-3-10)9-18(17,16(26)27)25-32(28,29)15-7-6-13(31-15)12-8-14(30-24-12)19(21,22)23/h2-8,25H,9H2,1H3,(H,26,27)/t17-,18-/m1/s1
InChIKeyJCMCYGDVNAOTTR-QZTJIDSGSA-N
MW506.91 g/mol
LogP4.54
Rot. Bonds6

About trans-(1S,2R)-2-(4-chlorophenyl)-2-methyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid

trans-(1S,2R)-2-(4-chlorophenyl)-2-methyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid (PubChem CID 59692767) has the molecular formula C19H14ClF3N2O5S2 and a molecular weight of 506.91 g/mol. Its IUPAC name is trans-(1S,2R)-2-(4-chlorophenyl)-2-methyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-2-(4-chlorophenyl)-2-methyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
PubChem CID59692767
Molecular FormulaC19H14ClF3N2O5S2
Molecular Weight506.91 g/mol
Exact Mass506.00
IUPAC Nametrans-(1S,2R)-2-(4-chlorophenyl)-2-methyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
SMILESC[C@]1(c2ccc(Cl)cc2)C[C@@]1(NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)s1)C(=O)O
InChIInChI=1S/C19H14ClF3N2O5S2/c1-17(10-2-4-11(20)5-3-10)9-18(17,16(26)27)25-32(28,29)15-7-6-13(31-15)12-8-14(30-24-12)19(21,22)23/h2-8,25H,9H2,1H3,(H,26,27)/t17-,18-/m1/s1
InChIKeyJCMCYGDVNAOTTR-QZTJIDSGSA-N
XLogP4.54
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.91
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze trans-(1S,2R)-2-(4-chlorophenyl)-2-methyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-(4-chlorophenyl)-2-methyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-2-(4-chlorophenyl)-2-methyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid (CID 59692767) is trans-(1S,2R)-2-(4-chlorophenyl)-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-(1S,2R)-2-(4-chlorophenyl)-2-methyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-2-(4-chlorophenyl)-2-methyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid is C[C@]1(c2ccc(Cl)cc2)C[C@@]1(NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)s1)C(=O)O.
What is the InChIKey of trans-(1S,2R)-2-(4-chlorophenyl)-2-methyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The InChIKey is JCMCYGDVNAOTTR-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H14ClF3N2O5S2/c1-17(10-2-4-11(20)5-3-10)9-18(17,16(26)27)25-32(28,29)15-7-6-13(31-15)12-8-14(30-24-12)19(21,22)23/h2-8,25H,9H2,1H3,(H,26,27)/t17-,18-/m1/s1.
What are the key properties of trans-(1S,2R)-2-(4-chlorophenyl)-2-methyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
trans-(1S,2R)-2-(4-chlorophenyl)-2-methyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid has a molecular weight of 506.91 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-(4-chlorophenyl)-2-methyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 59692767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).