[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate

C26H22ClF3N2O5S — CID 98295833

IUPAC[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
SMILESC[C@H](OC(=O)c1cccc(S(=O)(=O)N2c3ccccc3C[C@H]2C)c1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C26H22ClF3N2O5S/c1-15-12-17-6-3-4-9-23(17)32(15)38(35,36)20-8-5-7-18(13-20)25(34)37-16(2)24(33)31-22-14-19(26(28,29)30)10-11-21(22)27/h3-11,13-16H,12H2,1-2H3,(H,31,33)/t15-,16+/m1/s1
InChIKeyILZUENAOLRGZJJ-CVEARBPZSA-N
MW566.99 g/mol
LogP5.68
Rot. Bonds6

About [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate

[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate (PubChem CID 98295833) has the molecular formula C26H22ClF3N2O5S and a molecular weight of 566.99 g/mol. Its IUPAC name is [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate.

Molecular Properties

Compound Name[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
PubChem CID98295833
Molecular FormulaC26H22ClF3N2O5S
Molecular Weight566.99 g/mol
Exact Mass566.09
IUPAC Name[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
SMILESC[C@H](OC(=O)c1cccc(S(=O)(=O)N2c3ccccc3C[C@H]2C)c1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C26H22ClF3N2O5S/c1-15-12-17-6-3-4-9-23(17)32(15)38(35,36)20-8-5-7-18(13-20)25(34)37-16(2)24(33)31-22-14-19(26(28,29)30)10-11-21(22)27/h3-11,13-16H,12H2,1-2H3,(H,31,33)/t15-,16+/m1/s1
InChIKeyILZUENAOLRGZJJ-CVEARBPZSA-N
XLogP5.68
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.99
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 42968607
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 42973924
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 46626026
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 2638069
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 46626028
[1-(azepan-1-yl)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 46625677
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 5227782
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 23824667
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 2551060
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 42965395
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
CID 16521687
[(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3-(dimethylsulfamoyl)benzoate
CID 2355172

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate?
The IUPAC name of [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate (CID 98295833) is [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate.
What is the SMILES notation for [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate?
The canonical SMILES for [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate is C[C@H](OC(=O)c1cccc(S(=O)(=O)N2c3ccccc3C[C@H]2C)c1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate?
The InChIKey is ILZUENAOLRGZJJ-CVEARBPZSA-N. The full InChI is InChI=1S/C26H22ClF3N2O5S/c1-15-12-17-6-3-4-9-23(17)32(15)38(35,36)20-8-5-7-18(13-20)25(34)37-16(2)24(33)31-22-14-19(26(28,29)30)10-11-21(22)27/h3-11,13-16H,12H2,1-2H3,(H,31,33)/t15-,16+/m1/s1.
What are the key properties of [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate?
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate has a molecular weight of 566.99 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate is sourced from PubChem (CID 98295833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).