N-[3-[2-bromo-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

C17H16BrFN4O2S3 — CID 67996796

IUPACN-[3-[2-bromo-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(-c2nc(Br)sc2-c2ccnc(SC)n2)c1F
InChIInChI=1S/C17H16BrFN4O2S3/c1-3-9-28(24,25)23-11-6-4-5-10(13(11)19)14-15(27-16(18)22-14)12-7-8-20-17(21-12)26-2/h4-8,23H,3,9H2,1-2H3
InChIKeyVYEDRNBHVGQWPX-UHFFFAOYSA-N
MW503.44 g/mol
LogP5.04
Rot. Bonds7

About N-[3-[2-bromo-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

N-[3-[2-bromo-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (PubChem CID 67996796) has the molecular formula C17H16BrFN4O2S3 and a molecular weight of 503.44 g/mol. Its IUPAC name is N-[3-[2-bromo-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-bromo-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
PubChem CID67996796
Molecular FormulaC17H16BrFN4O2S3
Molecular Weight503.44 g/mol
Exact Mass501.96
IUPAC NameN-[3-[2-bromo-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(-c2nc(Br)sc2-c2ccnc(SC)n2)c1F
InChIInChI=1S/C17H16BrFN4O2S3/c1-3-9-28(24,25)23-11-6-4-5-10(13(11)19)14-15(27-16(18)22-14)12-7-8-20-17(21-12)26-2/h4-8,23H,3,9H2,1-2H3
InChIKeyVYEDRNBHVGQWPX-UHFFFAOYSA-N
XLogP5.04
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.44
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[2-bromo-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
CID 172570310
N-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
CID 70652006
N-[3-[5-(2-chloropyrimidin-4-yl)-2-(1,4-dimethylpiperidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
CID 88945531
N-[3-[5-(2-aminopyrimidin-4-yl)-2-(2-piperidin-4-ylpropan-2-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide;hydrochloride
CID 178178745
N-[2-fluoro-3-[2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 175947787
N-[3-[2-tert-butyl-5-[2-[[(3R)-pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
CID 172570452
N-[2-fluoro-3-[5-[2-[(2-hydroxy-2-methylpropyl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]propane-1-sulfonamide
CID 67193324
5-(2-aminopyrimidin-4-yl)-4-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-2-methyl-1,3-thiazole
CID 172569894
tert-butyl 4-[2-[5-(2-chloropyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]ethyl]piperidine-1-carboxylate
CID 172570267
N-[2-chloro-3-[5-(2-chloropyrimidin-4-yl)-2-pyridin-4-yl-1,3-thiazol-4-yl]phenyl]propane-1-sulfonamide
CID 88945501
tert-butyl 4-[4-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate
CID 172570081
N-[3-[2-tert-butyl-5-[2-[[1-(piperidin-4-ylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
CID 172569915

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-bromo-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[2-bromo-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (CID 67996796) is N-[3-[2-bromo-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[2-bromo-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[2-bromo-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cccc(-c2nc(Br)sc2-c2ccnc(SC)n2)c1F.
What is the InChIKey of N-[3-[2-bromo-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The InChIKey is VYEDRNBHVGQWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN4O2S3/c1-3-9-28(24,25)23-11-6-4-5-10(13(11)19)14-15(27-16(18)22-14)12-7-8-20-17(21-12)26-2/h4-8,23H,3,9H2,1-2H3.
What are the key properties of N-[3-[2-bromo-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
N-[3-[2-bromo-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide has a molecular weight of 503.44 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-bromo-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 67996796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).