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

C23H21F6N3O5S — CID 129205172

IUPAC2-acetyl-5-(cyclopropylsulfamoyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide
SMILESCC(=O)N1Cc2cc(S(=O)(=O)NC3CC3)ccc2C1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C23H21F6N3O5S/c1-12(33)32-11-13-10-17(38(36,37)31-16-6-7-16)8-9-18(13)19(32)20(34)30-15-4-2-14(3-5-15)21(35,22(24,25)26)23(27,28)29/h2-5,8-10,16,19,31,35H,6-7,11H2,1H3,(H,30,34)
InChIKeyMGOPCYIZHYONRL-UHFFFAOYSA-N
MW565.49 g/mol
LogP3.48
Rot. Bonds6

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

2-acetyl-5-(cyclopropylsulfamoyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide (PubChem CID 129205172) has the molecular formula C23H21F6N3O5S and a molecular weight of 565.49 g/mol. Its IUPAC name is 2-acetyl-5-(cyclopropylsulfamoyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide.

Molecular Properties

Compound Name2-acetyl-5-(cyclopropylsulfamoyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide
PubChem CID129205172
Molecular FormulaC23H21F6N3O5S
Molecular Weight565.49 g/mol
Exact Mass565.11
IUPAC Name2-acetyl-5-(cyclopropylsulfamoyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide
SMILESCC(=O)N1Cc2cc(S(=O)(=O)NC3CC3)ccc2C1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C23H21F6N3O5S/c1-12(33)32-11-13-10-17(38(36,37)31-16-6-7-16)8-9-18(13)19(32)20(34)30-15-4-2-14(3-5-15)21(35,22(24,25)26)23(27,28)29/h2-5,8-10,16,19,31,35H,6-7,11H2,1H3,(H,30,34)
InChIKeyMGOPCYIZHYONRL-UHFFFAOYSA-N
XLogP3.48
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.49
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5-(cyclopropylsulfamoyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide?
The IUPAC name of 2-acetyl-5-(cyclopropylsulfamoyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide (CID 129205172) is 2-acetyl-5-(cyclopropylsulfamoyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide.
What is the SMILES notation for 2-acetyl-5-(cyclopropylsulfamoyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide?
The canonical SMILES for 2-acetyl-5-(cyclopropylsulfamoyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide is CC(=O)N1Cc2cc(S(=O)(=O)NC3CC3)ccc2C1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 2-acetyl-5-(cyclopropylsulfamoyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide?
The InChIKey is MGOPCYIZHYONRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F6N3O5S/c1-12(33)32-11-13-10-17(38(36,37)31-16-6-7-16)8-9-18(13)19(32)20(34)30-15-4-2-14(3-5-15)21(35,22(24,25)26)23(27,28)29/h2-5,8-10,16,19,31,35H,6-7,11H2,1H3,(H,30,34).
What are the key properties of 2-acetyl-5-(cyclopropylsulfamoyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide?
2-acetyl-5-(cyclopropylsulfamoyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide has a molecular weight of 565.49 g/mol, XLogP of 3.48, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5-(cyclopropylsulfamoyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide is sourced from PubChem (CID 129205172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).