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

C34H36F2N2O7S2 — CID 166008131

IUPAC2-[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
SMILESCC(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
InChIInChI=1S/C34H36F2N2O7S2/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)
InChIKeyAOJHRLBAIPZWGL-UHFFFAOYSA-N
MW686.80 g/mol
LogP6.81
Rot. Bonds10

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

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 (PubChem CID 166008131) has the molecular formula C34H36F2N2O7S2 and a molecular weight of 686.80 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.

Molecular Properties

Compound Name2-[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
PubChem CID166008131
Molecular FormulaC34H36F2N2O7S2
Molecular Weight686.80 g/mol
Exact Mass686.19
IUPAC Name2-[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
SMILESCC(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
InChIInChI=1S/C34H36F2N2O7S2/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)
InChIKeyAOJHRLBAIPZWGL-UHFFFAOYSA-N
XLogP6.81
TPSA135.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.80
LogP ≤ 56.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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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?
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 (CID 166008131) 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.
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?
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 is 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?
The InChIKey is AOJHRLBAIPZWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F2N2O7S2/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).
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?
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 has a molecular weight of 686.80 g/mol, XLogP of 6.81, 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 is sourced from PubChem (CID 166008131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).