2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]-N-[4-[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]phenyl]sulfonylacetamide;methane

C35H40F2N2O7S2 — CID 167638799

About 2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]-N-[4-[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]phenyl]sulfonylacetamide;methane

2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]-N-[4-[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]phenyl]sulfonylacetamide;methane (PubChem CID 167638799) has the molecular formula C35H40F2N2O7S2 and a molecular weight of 702.84 g/mol. Its IUPAC name is 2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]-N-[4-[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]phenyl]sulfonylacetamide;methane.

Molecular Properties

• Compound Name: 2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]-N-[4-[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]phenyl]sulfonylacetamide;methane
• PubChem CID: 167638799
• Molecular Formula: C35H40F2N2O7S2
• Molecular Weight: 702.84 g/mol
• Exact Mass: 702.22
• IUPAC Name: 2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]-N-[4-[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]phenyl]sulfonylacetamide;methane
• SMILES: C.CC(C)c1cc(-c2ccc3c(c2)OC(F)(F)O3)cc(C(C)C)c1CC(=O)NS(=O)(=O)c1ccc(-c2sc(C(C)(C)O)nc2CO)cc1
• InChI: InChI=1S/C34H36F2N2O7S2.CH4/c1-18(2)24-13-22(21-9-12-28-29(15-21)45-34(35,36)44-28)14-25(19(3)4)26(24)16-30(40)38-47(42,43)23-10-7-20(8-11-23)31-27(17-39)37-32(46-31)33(5,6)41;/h7-15,18-19,39,41H,16-17H2,1-6H3,(H,38,40);1H4
• InChIKey: OWFYGVCWSMUDIJ-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 135.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.84
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[4-[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]phenyl]sulfonylacetamide;methane?

The IUPAC name of 2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]-N-[4-[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]phenyl]sulfonylacetamide;methane (CID 167638799) is 2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]-N-[4-[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]phenyl]sulfonylacetamide;methane.

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

The canonical SMILES for 2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]-N-[4-[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]phenyl]sulfonylacetamide;methane is C.CC(C)c1cc(-c2ccc3c(c2)OC(F)(F)O3)cc(C(C)C)c1CC(=O)NS(=O)(=O)c1ccc(-c2sc(C(C)(C)O)nc2CO)cc1.

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

The InChIKey is OWFYGVCWSMUDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F2N2O7S2.CH4/c1-18(2)24-13-22(21-9-12-28-29(15-21)45-34(35,36)44-28)14-25(19(3)4)26(24)16-30(40)38-47(42,43)23-10-7-20(8-11-23)31-27(17-39)37-32(46-31)33(5,6)41;/h7-15,18-19,39,41H,16-17H2,1-6H3,(H,38,40);1H4.

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

2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]-N-[4-[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]phenyl]sulfonylacetamide;methane has a molecular weight of 702.84 g/mol, XLogP of 7.45, 10 rotatable bonds, 3 hydrogen bond donors, and 9 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-[4-[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]phenyl]sulfonylacetamide;methane is sourced from PubChem (CID 167638799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).