tert-butyl N-[N-[2-[4-fluoro-2,6-di(propan-2-yl)phenyl]propanoyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamate

C26H38FN3O5S2 — CID 137443407

IUPACtert-butyl N-[N-[2-[4-fluoro-2,6-di(propan-2-yl)phenyl]propanoyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamate
SMILESCC(C)c1cc(F)cc(C(C)C)c1C(C)C(=O)N=S(=O)(NC(=O)OC(C)(C)C)c1cnc(C(C)(C)O)s1
InChIInChI=1S/C26H38FN3O5S2/c1-14(2)18-11-17(27)12-19(15(3)4)21(18)16(5)22(31)29-37(34,30-24(32)35-25(6,7)8)20-13-28-23(36-20)26(9,10)33/h11-16,33H,1-10H3,(H,29,30,31,32,34)
InChIKeyCLEGISJCKKLTKO-UHFFFAOYSA-N
MW555.74 g/mol
LogP6.35
Rot. Bonds7

About tert-butyl N-[N-[2-[4-fluoro-2,6-di(propan-2-yl)phenyl]propanoyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamate

tert-butyl N-[N-[2-[4-fluoro-2,6-di(propan-2-yl)phenyl]propanoyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamate (PubChem CID 137443407) has the molecular formula C26H38FN3O5S2 and a molecular weight of 555.74 g/mol. Its IUPAC name is tert-butyl N-[N-[2-[4-fluoro-2,6-di(propan-2-yl)phenyl]propanoyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N-[2-[4-fluoro-2,6-di(propan-2-yl)phenyl]propanoyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamate
PubChem CID137443407
Molecular FormulaC26H38FN3O5S2
Molecular Weight555.74 g/mol
Exact Mass555.22
IUPAC Nametert-butyl N-[N-[2-[4-fluoro-2,6-di(propan-2-yl)phenyl]propanoyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamate
SMILESCC(C)c1cc(F)cc(C(C)C)c1C(C)C(=O)N=S(=O)(NC(=O)OC(C)(C)C)c1cnc(C(C)(C)O)s1
InChIInChI=1S/C26H38FN3O5S2/c1-14(2)18-11-17(27)12-19(15(3)4)21(18)16(5)22(31)29-37(34,30-24(32)35-25(6,7)8)20-13-28-23(36-20)26(9,10)33/h11-16,33H,1-10H3,(H,29,30,31,32,34)
InChIKeyCLEGISJCKKLTKO-UHFFFAOYSA-N
XLogP6.35
TPSA117.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.74
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N-[2-[4-fluoro-2,6-di(propan-2-yl)phenyl]propanoyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N-[2-[4-fluoro-2,6-di(propan-2-yl)phenyl]propanoyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamate (CID 137443407) is tert-butyl N-[N-[2-[4-fluoro-2,6-di(propan-2-yl)phenyl]propanoyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N-[2-[4-fluoro-2,6-di(propan-2-yl)phenyl]propanoyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N-[2-[4-fluoro-2,6-di(propan-2-yl)phenyl]propanoyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamate is CC(C)c1cc(F)cc(C(C)C)c1C(C)C(=O)N=S(=O)(NC(=O)OC(C)(C)C)c1cnc(C(C)(C)O)s1.
What is the InChIKey of tert-butyl N-[N-[2-[4-fluoro-2,6-di(propan-2-yl)phenyl]propanoyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamate?
The InChIKey is CLEGISJCKKLTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38FN3O5S2/c1-14(2)18-11-17(27)12-19(15(3)4)21(18)16(5)22(31)29-37(34,30-24(32)35-25(6,7)8)20-13-28-23(36-20)26(9,10)33/h11-16,33H,1-10H3,(H,29,30,31,32,34).
What are the key properties of tert-butyl N-[N-[2-[4-fluoro-2,6-di(propan-2-yl)phenyl]propanoyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamate?
tert-butyl N-[N-[2-[4-fluoro-2,6-di(propan-2-yl)phenyl]propanoyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamate has a molecular weight of 555.74 g/mol, XLogP of 6.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N-[2-[4-fluoro-2,6-di(propan-2-yl)phenyl]propanoyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamate is sourced from PubChem (CID 137443407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).