2-[N-(benzenesulfonyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-N-benzylacetamide

C24H20F6N2O4S — CID 23519218

IUPAC2-[N-(benzenesulfonyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-N-benzylacetamide
SMILESO=C(CN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1)NCc1ccccc1
InChIInChI=1S/C24H20F6N2O4S/c25-23(26,27)22(34,24(28,29)30)18-11-13-19(14-12-18)32(37(35,36)20-9-5-2-6-10-20)16-21(33)31-15-17-7-3-1-4-8-17/h1-14,34H,15-16H2,(H,31,33)
InChIKeyWORFDYQJLFAHNX-UHFFFAOYSA-N
MW546.49 g/mol
LogP4.51
Rot. Bonds8

About 2-[N-(benzenesulfonyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-N-benzylacetamide

2-[N-(benzenesulfonyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-N-benzylacetamide (PubChem CID 23519218) has the molecular formula C24H20F6N2O4S and a molecular weight of 546.49 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-N-benzylacetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-N-benzylacetamide
PubChem CID23519218
Molecular FormulaC24H20F6N2O4S
Molecular Weight546.49 g/mol
Exact Mass546.10
IUPAC Name2-[N-(benzenesulfonyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-N-benzylacetamide
SMILESO=C(CN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1)NCc1ccccc1
InChIInChI=1S/C24H20F6N2O4S/c25-23(26,27)22(34,24(28,29)30)18-11-13-19(14-12-18)32(37(35,36)20-9-5-2-6-10-20)16-21(33)31-15-17-7-3-1-4-8-17/h1-14,34H,15-16H2,(H,31,33)
InChIKeyWORFDYQJLFAHNX-UHFFFAOYSA-N
XLogP4.51
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.49
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-N-benzylacetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-N-benzylacetamide (CID 23519218) is 2-[N-(benzenesulfonyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-N-benzylacetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-N-benzylacetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-N-benzylacetamide is O=C(CN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1)NCc1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-N-benzylacetamide?
The InChIKey is WORFDYQJLFAHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F6N2O4S/c25-23(26,27)22(34,24(28,29)30)18-11-13-19(14-12-18)32(37(35,36)20-9-5-2-6-10-20)16-21(33)31-15-17-7-3-1-4-8-17/h1-14,34H,15-16H2,(H,31,33).
What are the key properties of 2-[N-(benzenesulfonyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-N-benzylacetamide?
2-[N-(benzenesulfonyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-N-benzylacetamide has a molecular weight of 546.49 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-N-benzylacetamide is sourced from PubChem (CID 23519218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).