1-bromo-4-methylsulfanylbenzene;(4-bromophenyl)-imino-methyl-oxo-λ6-sulfane;N-[2,6-difluoro-3-[5-[4-(methylsulfonimidoyl)phenyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide;N-[2,6-difluoro-3-[5-[4-(methylsulfonimidoyl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide;N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide

C86H86BBr2F6N15O16S7 — CID 158115765

About 1-bromo-4-methylsulfanylbenzene;(4-bromophenyl)-imino-methyl-oxo-λ6-sulfane;N-[2,6-difluoro-3-[5-[4-(methylsulfonimidoyl)phenyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide;N-[2,6-difluoro-3-[5-[4-(methylsulfonimidoyl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide;N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide

1-bromo-4-methylsulfanylbenzene;(4-bromophenyl)-imino-methyl-oxo-λ6-sulfane;N-[2,6-difluoro-3-[5-[4-(methylsulfonimidoyl)phenyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide;N-[2,6-difluoro-3-[5-[4-(methylsulfonimidoyl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide;N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide (PubChem CID 158115765) has the molecular formula C86H86BBr2F6N15O16S7 and a molecular weight of 2094.80 g/mol. Its IUPAC name is 1-bromo-4-methylsulfanylbenzene;(4-bromophenyl)-imino-methyl-oxo-λ6-sulfane;N-[2,6-difluoro-3-[5-[4-(methylsulfonimidoyl)phenyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide;N-[2,6-difluoro-3-[5-[4-(methylsulfonimidoyl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide;N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: 1-bromo-4-methylsulfanylbenzene;(4-bromophenyl)-imino-methyl-oxo-λ6-sulfane;N-[2,6-difluoro-3-[5-[4-(methylsulfonimidoyl)phenyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide;N-[2,6-difluoro-3-[5-[4-(methylsulfonimidoyl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide;N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide
• PubChem CID: 158115765
• Molecular Formula: C86H86BBr2F6N15O16S7
• Molecular Weight: 2094.80 g/mol
• Exact Mass: 2091.28
• IUPAC Name: 1-bromo-4-methylsulfanylbenzene;(4-bromophenyl)-imino-methyl-oxo-λ6-sulfane;N-[2,6-difluoro-3-[5-[4-(methylsulfonimidoyl)phenyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide;N-[2,6-difluoro-3-[5-[4-(methylsulfonimidoyl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide;N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide
• SMILES: CC1(C)OB(c2cnc3c(c2)c(C(=O)c2ccc(F)c(NS(C)(=O)=O)c2F)nn3C2CCCCO2)OC1(C)C.CSc1ccc(Br)cc1.[H]N=S(C)(=O)c1ccc(-c2cnc3c(c2)c(C(=O)c2ccc(F)c(NS(C)(=O)=O)c2F)nn3C2CCCCO2)cc1.[H]N=S(C)(=O)c1ccc(-c2cnc3n[nH]c(C(=O)c4ccc(F)c(NS(C)(=O)=O)c4F)c3c2)cc1.[H]N=S(C)(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C26H25F2N5O5S2.C25H29BF2N4O6S.C21H17F2N5O4S2.C7H8BrNOS.C7H7BrS/c1-39(29,35)17-8-6-15(7-9-17)16-13-19-23(31-33(26(19)30-14-16)21-5-3-4-12-38-21)25(34)18-10-11-20(27)24(22(18)28)32-40(2,36)37;1-24(2)25(3,4)38-26(37-24)14-12-16-20(30-32(23(16)29-13-14)18-8-6-7-11-36-18)22(33)15-9-10-17(27)21(19(15)28)31-39(5,34)35;1-33(24,30)13-5-3-11(4-6-13)12-9-15-18(26-27-21(15)25-10-12)20(29)14-7-8-16(22)19(17(14)23)28-34(2,31)32;1-11(9,10)7-4-2-6(8)3-5-7;1-9-7-4-2-6(8)3-5-7/h6-11,13-14,21,29,32H,3-5,12H2,1-2H3;9-10,12-13,18,31H,6-8,11H2,1-5H3;3-10,24,28H,1-2H3,(H,25,26,27);2-5,9H,1H3;2-5H,1H3
• InChIKey: FQZGBQGIFKJJLF-UHFFFAOYSA-N
• XLogP: 17.22
• TPSA: 452.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 21
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2094.80
LogP ≤ 5	17.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-methylsulfanylbenzene;(4-bromophenyl)-imino-methyl-oxo-λ6-sulfane;N-[2,6-difluoro-3-[5-[4-(methylsulfonimidoyl)phenyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide;N-[2,6-difluoro-3-[5-[4-(methylsulfonimidoyl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide;N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide?

The IUPAC name of 1-bromo-4-methylsulfanylbenzene;(4-bromophenyl)-imino-methyl-oxo-λ6-sulfane;N-[2,6-difluoro-3-[5-[4-(methylsulfonimidoyl)phenyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide;N-[2,6-difluoro-3-[5-[4-(methylsulfonimidoyl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide;N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide (CID 158115765) is 1-bromo-4-methylsulfanylbenzene;(4-bromophenyl)-imino-methyl-oxo-λ6-sulfane;N-[2,6-difluoro-3-[5-[4-(methylsulfonimidoyl)phenyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide;N-[2,6-difluoro-3-[5-[4-(methylsulfonimidoyl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide;N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide.

What is the SMILES notation for 1-bromo-4-methylsulfanylbenzene;(4-bromophenyl)-imino-methyl-oxo-λ6-sulfane;N-[2,6-difluoro-3-[5-[4-(methylsulfonimidoyl)phenyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide;N-[2,6-difluoro-3-[5-[4-(methylsulfonimidoyl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide;N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide?

The canonical SMILES for 1-bromo-4-methylsulfanylbenzene;(4-bromophenyl)-imino-methyl-oxo-λ6-sulfane;N-[2,6-difluoro-3-[5-[4-(methylsulfonimidoyl)phenyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide;N-[2,6-difluoro-3-[5-[4-(methylsulfonimidoyl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide;N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide is CC1(C)OB(c2cnc3c(c2)c(C(=O)c2ccc(F)c(NS(C)(=O)=O)c2F)nn3C2CCCCO2)OC1(C)C.CSc1ccc(Br)cc1.[H]N=S(C)(=O)c1ccc(-c2cnc3c(c2)c(C(=O)c2ccc(F)c(NS(C)(=O)=O)c2F)nn3C2CCCCO2)cc1.[H]N=S(C)(=O)c1ccc(-c2cnc3n[nH]c(C(=O)c4ccc(F)c(NS(C)(=O)=O)c4F)c3c2)cc1.[H]N=S(C)(=O)c1ccc(Br)cc1.

What is the InChIKey of 1-bromo-4-methylsulfanylbenzene;(4-bromophenyl)-imino-methyl-oxo-λ6-sulfane;N-[2,6-difluoro-3-[5-[4-(methylsulfonimidoyl)phenyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide;N-[2,6-difluoro-3-[5-[4-(methylsulfonimidoyl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide;N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide?

The InChIKey is FQZGBQGIFKJJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N5O5S2.C25H29BF2N4O6S.C21H17F2N5O4S2.C7H8BrNOS.C7H7BrS/c1-39(29,35)17-8-6-15(7-9-17)16-13-19-23(31-33(26(19)30-14-16)21-5-3-4-12-38-21)25(34)18-10-11-20(27)24(22(18)28)32-40(2,36)37;1-24(2)25(3,4)38-26(37-24)14-12-16-20(30-32(23(16)29-13-14)18-8-6-7-11-36-18)22(33)15-9-10-17(27)21(19(15)28)31-39(5,34)35;1-33(24,30)13-5-3-11(4-6-13)12-9-15-18(26-27-21(15)25-10-12)20(29)14-7-8-16(22)19(17(14)23)28-34(2,31)32;1-11(9,10)7-4-2-6(8)3-5-7;1-9-7-4-2-6(8)3-5-7/h6-11,13-14,21,29,32H,3-5,12H2,1-2H3;9-10,12-13,18,31H,6-8,11H2,1-5H3;3-10,24,28H,1-2H3,(H,25,26,27);2-5,9H,1H3;2-5H,1H3.

What are the key properties of 1-bromo-4-methylsulfanylbenzene;(4-bromophenyl)-imino-methyl-oxo-λ6-sulfane;N-[2,6-difluoro-3-[5-[4-(methylsulfonimidoyl)phenyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide;N-[2,6-difluoro-3-[5-[4-(methylsulfonimidoyl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide;N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide?

1-bromo-4-methylsulfanylbenzene;(4-bromophenyl)-imino-methyl-oxo-λ6-sulfane;N-[2,6-difluoro-3-[5-[4-(methylsulfonimidoyl)phenyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide;N-[2,6-difluoro-3-[5-[4-(methylsulfonimidoyl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide;N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide has a molecular weight of 2094.80 g/mol, XLogP of 17.22, 21 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-4-methylsulfanylbenzene;(4-bromophenyl)-imino-methyl-oxo-λ6-sulfane;N-[2,6-difluoro-3-[5-[4-(methylsulfonimidoyl)phenyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide;N-[2,6-difluoro-3-[5-[4-(methylsulfonimidoyl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide;N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 158115765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).