N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(2-hydroxyacetyl)-5-(methylsulfamoyl)-1,3-dihydroisoindole-1-carboxamide

C21H19F6N3O6S — CID 129205401

IUPACN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(2-hydroxyacetyl)-5-(methylsulfamoyl)-1,3-dihydroisoindole-1-carboxamide
SMILESCNS(=O)(=O)c1ccc2c(c1)CN(C(=O)CO)C2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C21H19F6N3O6S/c1-28-37(35,36)14-6-7-15-11(8-14)9-30(16(32)10-31)17(15)18(33)29-13-4-2-12(3-5-13)19(34,20(22,23)24)21(25,26)27/h2-8,17,28,31,34H,9-10H2,1H3,(H,29,33)
InChIKeyGWOOKSDDUBLWIZ-UHFFFAOYSA-N
MW555.45 g/mol
LogP1.92
Rot. Bonds6

About N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(2-hydroxyacetyl)-5-(methylsulfamoyl)-1,3-dihydroisoindole-1-carboxamide

N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(2-hydroxyacetyl)-5-(methylsulfamoyl)-1,3-dihydroisoindole-1-carboxamide (PubChem CID 129205401) has the molecular formula C21H19F6N3O6S and a molecular weight of 555.45 g/mol. Its IUPAC name is N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(2-hydroxyacetyl)-5-(methylsulfamoyl)-1,3-dihydroisoindole-1-carboxamide.

Molecular Properties

Compound NameN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(2-hydroxyacetyl)-5-(methylsulfamoyl)-1,3-dihydroisoindole-1-carboxamide
PubChem CID129205401
Molecular FormulaC21H19F6N3O6S
Molecular Weight555.45 g/mol
Exact Mass555.09
IUPAC NameN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(2-hydroxyacetyl)-5-(methylsulfamoyl)-1,3-dihydroisoindole-1-carboxamide
SMILESCNS(=O)(=O)c1ccc2c(c1)CN(C(=O)CO)C2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C21H19F6N3O6S/c1-28-37(35,36)14-6-7-15-11(8-14)9-30(16(32)10-31)17(15)18(33)29-13-4-2-12(3-5-13)19(34,20(22,23)24)21(25,26)27/h2-8,17,28,31,34H,9-10H2,1H3,(H,29,33)
InChIKeyGWOOKSDDUBLWIZ-UHFFFAOYSA-N
XLogP1.92
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.45
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(2-hydroxyacetyl)-5-(methylsulfamoyl)-1,3-dihydroisoindole-1-carboxamide?
The IUPAC name of 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) is N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(2-hydroxyacetyl)-5-(methylsulfamoyl)-1,3-dihydroisoindole-1-carboxamide.
What is the SMILES notation for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(2-hydroxyacetyl)-5-(methylsulfamoyl)-1,3-dihydroisoindole-1-carboxamide?
The canonical SMILES for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(2-hydroxyacetyl)-5-(methylsulfamoyl)-1,3-dihydroisoindole-1-carboxamide is CNS(=O)(=O)c1ccc2c(c1)CN(C(=O)CO)C2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(2-hydroxyacetyl)-5-(methylsulfamoyl)-1,3-dihydroisoindole-1-carboxamide?
The InChIKey is GWOOKSDDUBLWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F6N3O6S/c1-28-37(35,36)14-6-7-15-11(8-14)9-30(16(32)10-31)17(15)18(33)29-13-4-2-12(3-5-13)19(34,20(22,23)24)21(25,26)27/h2-8,17,28,31,34H,9-10H2,1H3,(H,29,33).
What are the key properties of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(2-hydroxyacetyl)-5-(methylsulfamoyl)-1,3-dihydroisoindole-1-carboxamide?
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(2-hydroxyacetyl)-5-(methylsulfamoyl)-1,3-dihydroisoindole-1-carboxamide has a molecular weight of 555.45 g/mol, XLogP of 1.92, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(2-hydroxyacetyl)-5-(methylsulfamoyl)-1,3-dihydroisoindole-1-carboxamide is sourced from PubChem (CID 129205401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).