[N-[2-[2,2-difluoro-4,6-di(propan-2-yl)-1,3-benzodioxol-5-yl]acetyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid

C22H27F2N3O7S2 — CID 146570556

IUPAC[N-[2-[2,2-difluoro-4,6-di(propan-2-yl)-1,3-benzodioxol-5-yl]acetyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid
SMILESCC(C)c1cc2c(c(C(C)C)c1CC(=O)N=S(=O)(NC(=O)O)c1cnc(C(C)(C)O)s1)OC(F)(F)O2
InChIInChI=1S/C22H27F2N3O7S2/c1-10(2)12-7-14-18(34-22(23,24)33-14)17(11(3)4)13(12)8-15(28)26-36(32,27-20(29)30)16-9-25-19(35-16)21(5,6)31/h7,9-11,31H,8H2,1-6H3,(H,29,30)(H,26,27,28,32)
InChIKeySEOQXHSFWFLDEQ-UHFFFAOYSA-N
MW547.60 g/mol
LogP4.72
Rot. Bonds7

About [N-[2-[2,2-difluoro-4,6-di(propan-2-yl)-1,3-benzodioxol-5-yl]acetyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid

[N-[2-[2,2-difluoro-4,6-di(propan-2-yl)-1,3-benzodioxol-5-yl]acetyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid (PubChem CID 146570556) has the molecular formula C22H27F2N3O7S2 and a molecular weight of 547.60 g/mol. Its IUPAC name is [N-[2-[2,2-difluoro-4,6-di(propan-2-yl)-1,3-benzodioxol-5-yl]acetyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid.

Molecular Properties

Compound Name[N-[2-[2,2-difluoro-4,6-di(propan-2-yl)-1,3-benzodioxol-5-yl]acetyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid
PubChem CID146570556
Molecular FormulaC22H27F2N3O7S2
Molecular Weight547.60 g/mol
Exact Mass547.13
IUPAC Name[N-[2-[2,2-difluoro-4,6-di(propan-2-yl)-1,3-benzodioxol-5-yl]acetyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid
SMILESCC(C)c1cc2c(c(C(C)C)c1CC(=O)N=S(=O)(NC(=O)O)c1cnc(C(C)(C)O)s1)OC(F)(F)O2
InChIInChI=1S/C22H27F2N3O7S2/c1-10(2)12-7-14-18(34-22(23,24)33-14)17(11(3)4)13(12)8-15(28)26-36(32,27-20(29)30)16-9-25-19(35-16)21(5,6)31/h7,9-11,31H,8H2,1-6H3,(H,29,30)(H,26,27,28,32)
InChIKeySEOQXHSFWFLDEQ-UHFFFAOYSA-N
XLogP4.72
TPSA147.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.60
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [N-[2-[2,2-difluoro-4,6-di(propan-2-yl)-1,3-benzodioxol-5-yl]acetyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [N-[2-[2,2-difluoro-4,6-di(propan-2-yl)-1,3-benzodioxol-5-yl]acetyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid?
The IUPAC name of [N-[2-[2,2-difluoro-4,6-di(propan-2-yl)-1,3-benzodioxol-5-yl]acetyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid (CID 146570556) is [N-[2-[2,2-difluoro-4,6-di(propan-2-yl)-1,3-benzodioxol-5-yl]acetyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid.
What is the SMILES notation for [N-[2-[2,2-difluoro-4,6-di(propan-2-yl)-1,3-benzodioxol-5-yl]acetyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid?
The canonical SMILES for [N-[2-[2,2-difluoro-4,6-di(propan-2-yl)-1,3-benzodioxol-5-yl]acetyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid is CC(C)c1cc2c(c(C(C)C)c1CC(=O)N=S(=O)(NC(=O)O)c1cnc(C(C)(C)O)s1)OC(F)(F)O2.
What is the InChIKey of [N-[2-[2,2-difluoro-4,6-di(propan-2-yl)-1,3-benzodioxol-5-yl]acetyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid?
The InChIKey is SEOQXHSFWFLDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N3O7S2/c1-10(2)12-7-14-18(34-22(23,24)33-14)17(11(3)4)13(12)8-15(28)26-36(32,27-20(29)30)16-9-25-19(35-16)21(5,6)31/h7,9-11,31H,8H2,1-6H3,(H,29,30)(H,26,27,28,32).
What are the key properties of [N-[2-[2,2-difluoro-4,6-di(propan-2-yl)-1,3-benzodioxol-5-yl]acetyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid?
[N-[2-[2,2-difluoro-4,6-di(propan-2-yl)-1,3-benzodioxol-5-yl]acetyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid has a molecular weight of 547.60 g/mol, XLogP of 4.72, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [N-[2-[2,2-difluoro-4,6-di(propan-2-yl)-1,3-benzodioxol-5-yl]acetyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid is sourced from PubChem (CID 146570556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).