[N-[2-[4-fluoro-2-(oxolan-3-yl)-6-propan-2-ylphenyl]acetyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid

C22H28FN3O6S2 — CID 137443428

IUPAC[N-[2-[4-fluoro-2-(oxolan-3-yl)-6-propan-2-ylphenyl]acetyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid
SMILESCC(C)c1cc(F)cc(C2CCOC2)c1CC(=O)N=S(=O)(NC(=O)O)c1cnc(C(C)(C)O)s1
InChIInChI=1S/C22H28FN3O6S2/c1-12(2)15-7-14(23)8-16(13-5-6-32-11-13)17(15)9-18(27)25-34(31,26-21(28)29)19-10-24-20(33-19)22(3,4)30/h7-8,10,12-13,30H,5-6,9,11H2,1-4H3,(H,28,29)(H,25,26,27,31)
InChIKeyLXPIHXRTQNBCRR-UHFFFAOYSA-N
MW513.61 g/mol
LogP3.92
Rot. Bonds7

About [N-[2-[4-fluoro-2-(oxolan-3-yl)-6-propan-2-ylphenyl]acetyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid

[N-[2-[4-fluoro-2-(oxolan-3-yl)-6-propan-2-ylphenyl]acetyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid (PubChem CID 137443428) has the molecular formula C22H28FN3O6S2 and a molecular weight of 513.61 g/mol. Its IUPAC name is [N-[2-[4-fluoro-2-(oxolan-3-yl)-6-propan-2-ylphenyl]acetyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid.

Molecular Properties

Compound Name[N-[2-[4-fluoro-2-(oxolan-3-yl)-6-propan-2-ylphenyl]acetyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid
PubChem CID137443428
Molecular FormulaC22H28FN3O6S2
Molecular Weight513.61 g/mol
Exact Mass513.14
IUPAC Name[N-[2-[4-fluoro-2-(oxolan-3-yl)-6-propan-2-ylphenyl]acetyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid
SMILESCC(C)c1cc(F)cc(C2CCOC2)c1CC(=O)N=S(=O)(NC(=O)O)c1cnc(C(C)(C)O)s1
InChIInChI=1S/C22H28FN3O6S2/c1-12(2)15-7-14(23)8-16(13-5-6-32-11-13)17(15)9-18(27)25-34(31,26-21(28)29)19-10-24-20(33-19)22(3,4)30/h7-8,10,12-13,30H,5-6,9,11H2,1-4H3,(H,28,29)(H,25,26,27,31)
InChIKeyLXPIHXRTQNBCRR-UHFFFAOYSA-N
XLogP3.92
TPSA138.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.61
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [N-[2-[4-fluoro-2-(oxolan-3-yl)-6-propan-2-ylphenyl]acetyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid?
The IUPAC name of [N-[2-[4-fluoro-2-(oxolan-3-yl)-6-propan-2-ylphenyl]acetyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid (CID 137443428) is [N-[2-[4-fluoro-2-(oxolan-3-yl)-6-propan-2-ylphenyl]acetyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid.
What is the SMILES notation for [N-[2-[4-fluoro-2-(oxolan-3-yl)-6-propan-2-ylphenyl]acetyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid?
The canonical SMILES for [N-[2-[4-fluoro-2-(oxolan-3-yl)-6-propan-2-ylphenyl]acetyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid is CC(C)c1cc(F)cc(C2CCOC2)c1CC(=O)N=S(=O)(NC(=O)O)c1cnc(C(C)(C)O)s1.
What is the InChIKey of [N-[2-[4-fluoro-2-(oxolan-3-yl)-6-propan-2-ylphenyl]acetyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid?
The InChIKey is LXPIHXRTQNBCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O6S2/c1-12(2)15-7-14(23)8-16(13-5-6-32-11-13)17(15)9-18(27)25-34(31,26-21(28)29)19-10-24-20(33-19)22(3,4)30/h7-8,10,12-13,30H,5-6,9,11H2,1-4H3,(H,28,29)(H,25,26,27,31).
What are the key properties of [N-[2-[4-fluoro-2-(oxolan-3-yl)-6-propan-2-ylphenyl]acetyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid?
[N-[2-[4-fluoro-2-(oxolan-3-yl)-6-propan-2-ylphenyl]acetyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid has a molecular weight of 513.61 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [N-[2-[4-fluoro-2-(oxolan-3-yl)-6-propan-2-ylphenyl]acetyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid is sourced from PubChem (CID 137443428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).