N-[3-[5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-2-[3-(1,1-dioxothietan-3-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide

C33H34F3N7O6S4 — CID 170242299

About N-[3-[5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-2-[3-(1,1-dioxothietan-3-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide

N-[3-[5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-2-[3-(1,1-dioxothietan-3-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide (PubChem CID 170242299) has the molecular formula C33H34F3N7O6S4 and a molecular weight of 809.94 g/mol. Its IUPAC name is N-[3-[5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-2-[3-(1,1-dioxothietan-3-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-2-[3-(1,1-dioxothietan-3-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
• PubChem CID: 170242299
• Molecular Formula: C33H34F3N7O6S4
• Molecular Weight: 809.94 g/mol
• Exact Mass: 809.14
• IUPAC Name: N-[3-[5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-2-[3-(1,1-dioxothietan-3-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
• SMILES: O=S1(=O)CCC(Nc2nccc(-c3sc(N4C5CCC4CN(C4CS(=O)(=O)C4)C5)nc3-c3cccc(NS(=O)(=O)c4c(F)cccc4F)c3F)n2)CC1
• InChI: InChI=1S/C33H34F3N7O6S4/c34-24-4-2-5-25(35)31(24)53(48,49)41-26-6-1-3-23(28(26)36)29-30(27-9-12-37-32(39-27)38-19-10-13-51(44,45)14-11-19)50-33(40-29)43-20-7-8-21(43)16-42(15-20)22-17-52(46,47)18-22/h1-6,9,12,19-22,41H,7-8,10-11,13-18H2,(H,37,38,39)
• InChIKey: JPCJAHADBPVWDQ-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 171.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.94
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-2-[3-(1,1-dioxothietan-3-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?

The IUPAC name of N-[3-[5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-2-[3-(1,1-dioxothietan-3-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide (CID 170242299) is N-[3-[5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-2-[3-(1,1-dioxothietan-3-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide.

What is the SMILES notation for N-[3-[5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-2-[3-(1,1-dioxothietan-3-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?

The canonical SMILES for N-[3-[5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-2-[3-(1,1-dioxothietan-3-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide is O=S1(=O)CCC(Nc2nccc(-c3sc(N4C5CCC4CN(C4CS(=O)(=O)C4)C5)nc3-c3cccc(NS(=O)(=O)c4c(F)cccc4F)c3F)n2)CC1.

What is the InChIKey of N-[3-[5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-2-[3-(1,1-dioxothietan-3-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?

The InChIKey is JPCJAHADBPVWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N7O6S4/c34-24-4-2-5-25(35)31(24)53(48,49)41-26-6-1-3-23(28(26)36)29-30(27-9-12-37-32(39-27)38-19-10-13-51(44,45)14-11-19)50-33(40-29)43-20-7-8-21(43)16-42(15-20)22-17-52(46,47)18-22/h1-6,9,12,19-22,41H,7-8,10-11,13-18H2,(H,37,38,39).

What are the key properties of N-[3-[5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-2-[3-(1,1-dioxothietan-3-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?

N-[3-[5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-2-[3-(1,1-dioxothietan-3-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide has a molecular weight of 809.94 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-2-[3-(1,1-dioxothietan-3-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 170242299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).