tert-butyl 5-cyclopropylsulfonyl-1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]methyl]-1,3-dihydroisoindole-2-carboxylate

C26H28F6N2O5S — CID 165163054

IUPACtert-butyl 5-cyclopropylsulfonyl-1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]methyl]-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(S(=O)(=O)C3CC3)ccc2C1CNc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C26H28F6N2O5S/c1-23(2,3)39-22(35)34-14-15-12-19(40(37,38)18-8-9-18)10-11-20(15)21(34)13-33-17-6-4-16(5-7-17)24(36,25(27,28)29)26(30,31)32/h4-7,10-12,18,21,33,36H,8-9,13-14H2,1-3H3
InChIKeyYAXQICYUNIXZGO-UHFFFAOYSA-N
MW594.57 g/mol
LogP5.84
Rot. Bonds6

About tert-butyl 5-cyclopropylsulfonyl-1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]methyl]-1,3-dihydroisoindole-2-carboxylate

tert-butyl 5-cyclopropylsulfonyl-1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]methyl]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 165163054) has the molecular formula C26H28F6N2O5S and a molecular weight of 594.57 g/mol. Its IUPAC name is tert-butyl 5-cyclopropylsulfonyl-1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]methyl]-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-cyclopropylsulfonyl-1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]methyl]-1,3-dihydroisoindole-2-carboxylate
PubChem CID165163054
Molecular FormulaC26H28F6N2O5S
Molecular Weight594.57 g/mol
Exact Mass594.16
IUPAC Nametert-butyl 5-cyclopropylsulfonyl-1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]methyl]-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(S(=O)(=O)C3CC3)ccc2C1CNc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C26H28F6N2O5S/c1-23(2,3)39-22(35)34-14-15-12-19(40(37,38)18-8-9-18)10-11-20(15)21(34)13-33-17-6-4-16(5-7-17)24(36,25(27,28)29)26(30,31)32/h4-7,10-12,18,21,33,36H,8-9,13-14H2,1-3H3
InChIKeyYAXQICYUNIXZGO-UHFFFAOYSA-N
XLogP5.84
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.57
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 1-[[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate
CID 129205423
tert-butyl 1-[[3-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate
CID 129224399
benzyl 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate
CID 135188626
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(2-hydroxyacetyl)-5-(methylsulfamoyl)-1,3-dihydroisoindole-1-carboxamide
CID 129205401
1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-(2-methylpropylsulfonyl)-1,3-dihydroisoindole-2-carboxylic acid
CID 129205269
2-acetyl-N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide
CID 166846821
5-ethylsulfonyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid
CID 146473623
tert-butyl 4-[4-(2-hydroxyethylamino)phenyl]sulfonylpiperidine-1-carboxylate
CID 139989183
tert-butyl 1-cyano-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate
CID 129205461
5-[(1-fluorocyclopropyl)methylsulfonyl]-1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylic acid
CID 129205408
9H-fluoren-9-ylmethyl 5-ethylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]oxy-1,3-dihydroisoindole-2-carboxylate
CID 167567210
tert-butyl (2S)-2-[[4-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate
CID 94001655

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-cyclopropylsulfonyl-1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]methyl]-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-cyclopropylsulfonyl-1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]methyl]-1,3-dihydroisoindole-2-carboxylate (CID 165163054) is tert-butyl 5-cyclopropylsulfonyl-1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]methyl]-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-cyclopropylsulfonyl-1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]methyl]-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-cyclopropylsulfonyl-1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]methyl]-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N1Cc2cc(S(=O)(=O)C3CC3)ccc2C1CNc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of tert-butyl 5-cyclopropylsulfonyl-1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]methyl]-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is YAXQICYUNIXZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F6N2O5S/c1-23(2,3)39-22(35)34-14-15-12-19(40(37,38)18-8-9-18)10-11-20(15)21(34)13-33-17-6-4-16(5-7-17)24(36,25(27,28)29)26(30,31)32/h4-7,10-12,18,21,33,36H,8-9,13-14H2,1-3H3.
What are the key properties of tert-butyl 5-cyclopropylsulfonyl-1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]methyl]-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 5-cyclopropylsulfonyl-1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]methyl]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 594.57 g/mol, XLogP of 5.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-cyclopropylsulfonyl-1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]methyl]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 165163054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).