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

C27H27FN6O2S3 — CID 175947787

About 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

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 (PubChem CID 175947787) has the molecular formula C27H27FN6O2S3 and a molecular weight of 582.75 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 175947787
• Molecular Formula: C27H27FN6O2S3
• Molecular Weight: 582.75 g/mol
• Exact Mass: 582.13
• IUPAC Name: 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
• SMILES: CSc1nccc(-c2sc(N3C4CCC3CN(C)C4)nc2-c2cccc(NS(=O)(=O)c3ccccc3)c2F)n1
• InChI: InChI=1S/C27H27FN6O2S3/c1-33-15-17-11-12-18(16-33)34(17)27-31-24(25(38-27)22-13-14-29-26(30-22)37-2)20-9-6-10-21(23(20)28)32-39(35,36)19-7-4-3-5-8-19/h3-10,13-14,17-18,32H,11-12,15-16H2,1-2H3
• InChIKey: XSVASKFILKOJLH-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 91.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.75
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CSc1nccc(-c2sc(N3C4CCC3CN(C)C4)nc2-c2cccc(NS(=O)(=O)c3ccccc3)c2F)n1.

What is the InChIKey of 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?

The InChIKey is XSVASKFILKOJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O2S3/c1-33-15-17-11-12-18(16-33)34(17)27-31-24(25(38-27)22-13-14-29-26(30-22)37-2)20-9-6-10-21(23(20)28)32-39(35,36)19-7-4-3-5-8-19/h3-10,13-14,17-18,32H,11-12,15-16H2,1-2H3.

What are the key properties of 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?

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 has a molecular weight of 582.75 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 175947787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).