tert-butyl N-[N-[2-[2-(2,5-dihydrofuran-3-yl)-4-fluoro-6-propan-2-ylphenyl]acetyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamate

C26H34FN3O6S2 — CID 137459341

IUPACtert-butyl N-[N-[2-[2-(2,5-dihydrofuran-3-yl)-4-fluoro-6-propan-2-ylphenyl]acetyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamate
SMILESCC(C)c1cc(F)cc(C2=CCOC2)c1CC(=O)N=S(=O)(NC(=O)OC(C)(C)C)c1cnc(C(C)(C)O)s1
InChIInChI=1S/C26H34FN3O6S2/c1-15(2)18-10-17(27)11-19(16-8-9-35-14-16)20(18)12-21(31)29-38(34,30-24(32)36-25(3,4)5)22-13-28-23(37-22)26(6,7)33/h8,10-11,13,15,33H,9,12,14H2,1-7H3,(H,29,30,31,32,34)
InChIKeyULZCXTURMBMMQP-UHFFFAOYSA-N
MW567.71 g/mol
LogP5.08
Rot. Bonds7

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

tert-butyl N-[N-[2-[2-(2,5-dihydrofuran-3-yl)-4-fluoro-6-propan-2-ylphenyl]acetyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamate (PubChem CID 137459341) has the molecular formula C26H34FN3O6S2 and a molecular weight of 567.71 g/mol. Its IUPAC name is tert-butyl N-[N-[2-[2-(2,5-dihydrofuran-3-yl)-4-fluoro-6-propan-2-ylphenyl]acetyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N-[2-[2-(2,5-dihydrofuran-3-yl)-4-fluoro-6-propan-2-ylphenyl]acetyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamate
PubChem CID137459341
Molecular FormulaC26H34FN3O6S2
Molecular Weight567.71 g/mol
Exact Mass567.19
IUPAC Nametert-butyl N-[N-[2-[2-(2,5-dihydrofuran-3-yl)-4-fluoro-6-propan-2-ylphenyl]acetyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamate
SMILESCC(C)c1cc(F)cc(C2=CCOC2)c1CC(=O)N=S(=O)(NC(=O)OC(C)(C)C)c1cnc(C(C)(C)O)s1
InChIInChI=1S/C26H34FN3O6S2/c1-15(2)18-10-17(27)11-19(16-8-9-35-14-16)20(18)12-21(31)29-38(34,30-24(32)36-25(3,4)5)22-13-28-23(37-22)26(6,7)33/h8,10-11,13,15,33H,9,12,14H2,1-7H3,(H,29,30,31,32,34)
InChIKeyULZCXTURMBMMQP-UHFFFAOYSA-N
XLogP5.08
TPSA127.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.71
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[N-[2-[2-(2,5-dihydrofuran-3-yl)-4-fluoro-6-propan-2-ylphenyl]acetyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N-[2-[2-(2,5-dihydrofuran-3-yl)-4-fluoro-6-propan-2-ylphenyl]acetyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N-[2-[2-(2,5-dihydrofuran-3-yl)-4-fluoro-6-propan-2-ylphenyl]acetyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamate (CID 137459341) is tert-butyl N-[N-[2-[2-(2,5-dihydrofuran-3-yl)-4-fluoro-6-propan-2-ylphenyl]acetyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N-[2-[2-(2,5-dihydrofuran-3-yl)-4-fluoro-6-propan-2-ylphenyl]acetyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N-[2-[2-(2,5-dihydrofuran-3-yl)-4-fluoro-6-propan-2-ylphenyl]acetyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamate is CC(C)c1cc(F)cc(C2=CCOC2)c1CC(=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-[2-(2,5-dihydrofuran-3-yl)-4-fluoro-6-propan-2-ylphenyl]acetyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamate?
The InChIKey is ULZCXTURMBMMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN3O6S2/c1-15(2)18-10-17(27)11-19(16-8-9-35-14-16)20(18)12-21(31)29-38(34,30-24(32)36-25(3,4)5)22-13-28-23(37-22)26(6,7)33/h8,10-11,13,15,33H,9,12,14H2,1-7H3,(H,29,30,31,32,34).
What are the key properties of tert-butyl N-[N-[2-[2-(2,5-dihydrofuran-3-yl)-4-fluoro-6-propan-2-ylphenyl]acetyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamate?
tert-butyl N-[N-[2-[2-(2,5-dihydrofuran-3-yl)-4-fluoro-6-propan-2-ylphenyl]acetyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamate has a molecular weight of 567.71 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N-[2-[2-(2,5-dihydrofuran-3-yl)-4-fluoro-6-propan-2-ylphenyl]acetyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamate is sourced from PubChem (CID 137459341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).