2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]-N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]acetamide

C27H30F2N2O6S2 — CID 166008137

About 2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]-N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]acetamide

2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]-N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]acetamide (PubChem CID 166008137) has the molecular formula C27H30F2N2O6S2 and a molecular weight of 580.68 g/mol. Its IUPAC name is 2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]-N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]-N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]acetamide
• PubChem CID: 166008137
• Molecular Formula: C27H30F2N2O6S2
• Molecular Weight: 580.68 g/mol
• Exact Mass: 580.15
• IUPAC Name: 2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]-N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]acetamide
• SMILES: CC(C)c1cc(-c2ccc3c(c2)OC(F)(F)O3)cc(C(C)C)c1CC(=O)NS(=O)(=O)c1cnc(C(C)(C)O)s1
• InChI: InChI=1S/C27H30F2N2O6S2/c1-14(2)18-9-17(16-7-8-21-22(11-16)37-27(28,29)36-21)10-19(15(3)4)20(18)12-23(32)31-39(34,35)24-13-30-25(38-24)26(5,6)33/h7-11,13-15,33H,12H2,1-6H3,(H,31,32)
• InChIKey: YBZNNSKYQZRTSL-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 114.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.68
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]-N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]acetamide?

The IUPAC name of 2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]-N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]acetamide (CID 166008137) is 2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]-N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]acetamide.

What is the SMILES notation for 2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]-N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]acetamide?

The canonical SMILES for 2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]-N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]acetamide is CC(C)c1cc(-c2ccc3c(c2)OC(F)(F)O3)cc(C(C)C)c1CC(=O)NS(=O)(=O)c1cnc(C(C)(C)O)s1.

What is the InChIKey of 2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]-N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]acetamide?

The InChIKey is YBZNNSKYQZRTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N2O6S2/c1-14(2)18-9-17(16-7-8-21-22(11-16)37-27(28,29)36-21)10-19(15(3)4)20(18)12-23(32)31-39(34,35)24-13-30-25(38-24)26(5,6)33/h7-11,13-15,33H,12H2,1-6H3,(H,31,32).

What are the key properties of 2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]-N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]acetamide?

2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]-N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]acetamide has a molecular weight of 580.68 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]-N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]acetamide is sourced from PubChem (CID 166008137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).