tert-butyl N-[(1S)-2-(4-sulfamoyloxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]carbamate

C23H24F3N3O5S2 — CID 66695090

IUPACtert-butyl N-[(1S)-2-(4-sulfamoyloxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(OS(N)(=O)=O)cc1)c1nc(-c2cccc(C(F)(F)F)c2)cs1
InChIInChI=1S/C23H24F3N3O5S2/c1-22(2,3)33-21(30)29-18(11-14-7-9-17(10-8-14)34-36(27,31)32)20-28-19(13-35-20)15-5-4-6-16(12-15)23(24,25)26/h4-10,12-13,18H,11H2,1-3H3,(H,29,30)(H2,27,31,32)/t18-/m0/s1
InChIKeyPNHMBMFHKZRSAG-SFHVURJKSA-N
MW543.59 g/mol
LogP5.22
Rot. Bonds7

About tert-butyl N-[(1S)-2-(4-sulfamoyloxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]carbamate

tert-butyl N-[(1S)-2-(4-sulfamoyloxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]carbamate (PubChem CID 66695090) has the molecular formula C23H24F3N3O5S2 and a molecular weight of 543.59 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-(4-sulfamoyloxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-(4-sulfamoyloxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]carbamate
PubChem CID66695090
Molecular FormulaC23H24F3N3O5S2
Molecular Weight543.59 g/mol
Exact Mass543.11
IUPAC Nametert-butyl N-[(1S)-2-(4-sulfamoyloxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(OS(N)(=O)=O)cc1)c1nc(-c2cccc(C(F)(F)F)c2)cs1
InChIInChI=1S/C23H24F3N3O5S2/c1-22(2,3)33-21(30)29-18(11-14-7-9-17(10-8-14)34-36(27,31)32)20-28-19(13-35-20)15-5-4-6-16(12-15)23(24,25)26/h4-10,12-13,18H,11H2,1-3H3,(H,29,30)(H2,27,31,32)/t18-/m0/s1
InChIKeyPNHMBMFHKZRSAG-SFHVURJKSA-N
XLogP5.22
TPSA120.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.59
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-(4-sulfamoyloxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-(4-sulfamoyloxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]carbamate (CID 66695090) is tert-butyl N-[(1S)-2-(4-sulfamoyloxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-(4-sulfamoyloxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-(4-sulfamoyloxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OS(N)(=O)=O)cc1)c1nc(-c2cccc(C(F)(F)F)c2)cs1.
What is the InChIKey of tert-butyl N-[(1S)-2-(4-sulfamoyloxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]carbamate?
The InChIKey is PNHMBMFHKZRSAG-SFHVURJKSA-N. The full InChI is InChI=1S/C23H24F3N3O5S2/c1-22(2,3)33-21(30)29-18(11-14-7-9-17(10-8-14)34-36(27,31)32)20-28-19(13-35-20)15-5-4-6-16(12-15)23(24,25)26/h4-10,12-13,18H,11H2,1-3H3,(H,29,30)(H2,27,31,32)/t18-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-(4-sulfamoyloxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]carbamate?
tert-butyl N-[(1S)-2-(4-sulfamoyloxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]carbamate has a molecular weight of 543.59 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-(4-sulfamoyloxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 66695090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).