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

C21H29F2N3O4S2 — CID 166664947

IUPAC2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]-N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]acetamide
SMILES[H]N=S(=O)(NC(=O)Cc1c(C(C)C)cc(OC(F)F)cc1C(C)C)c1cnc(C(C)(C)O)s1
InChIInChI=1S/C21H29F2N3O4S2/c1-11(2)14-7-13(30-20(22)23)8-15(12(3)4)16(14)9-17(27)26-32(24,29)18-10-25-19(31-18)21(5,6)28/h7-8,10-12,20,28H,9H2,1-6H3,(H2,24,26,27,29)
InChIKeyKBBLVHMVGVBYGZ-UHFFFAOYSA-N
MW489.61 g/mol
LogP4.90
Rot. Bonds9

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

2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]-N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]acetamide (PubChem CID 166664947) has the molecular formula C21H29F2N3O4S2 and a molecular weight of 489.61 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]-N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]acetamide.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]-N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]acetamide
PubChem CID166664947
Molecular FormulaC21H29F2N3O4S2
Molecular Weight489.61 g/mol
Exact Mass489.16
IUPAC Name2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]-N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]acetamide
SMILES[H]N=S(=O)(NC(=O)Cc1c(C(C)C)cc(OC(F)F)cc1C(C)C)c1cnc(C(C)(C)O)s1
InChIInChI=1S/C21H29F2N3O4S2/c1-11(2)14-7-13(30-20(22)23)8-15(12(3)4)16(14)9-17(27)26-32(24,29)18-10-25-19(31-18)21(5,6)28/h7-8,10-12,20,28H,9H2,1-6H3,(H2,24,26,27,29)
InChIKeyKBBLVHMVGVBYGZ-UHFFFAOYSA-N
XLogP4.90
TPSA112.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]-N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]acetamide?
The IUPAC name of 2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]-N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]acetamide (CID 166664947) is 2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]-N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]acetamide.
What is the SMILES notation for 2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]-N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]acetamide?
The canonical SMILES for 2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]-N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]acetamide is [H]N=S(=O)(NC(=O)Cc1c(C(C)C)cc(OC(F)F)cc1C(C)C)c1cnc(C(C)(C)O)s1.
What is the InChIKey of 2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]-N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]acetamide?
The InChIKey is KBBLVHMVGVBYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F2N3O4S2/c1-11(2)14-7-13(30-20(22)23)8-15(12(3)4)16(14)9-17(27)26-32(24,29)18-10-25-19(31-18)21(5,6)28/h7-8,10-12,20,28H,9H2,1-6H3,(H2,24,26,27,29).
What are the key properties of 2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]-N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]acetamide?
2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]-N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]acetamide has a molecular weight of 489.61 g/mol, XLogP of 4.90, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]-N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]acetamide is sourced from PubChem (CID 166664947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).