5-bromo-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2,2-difluoro-1,3-benzodioxol-4-yl)boronic acid;bis(4-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine);4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]morpholine

C111H93B2Br2F8IN14O23S7 — CID 162238416

About 5-bromo-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2,2-difluoro-1,3-benzodioxol-4-yl)boronic acid;bis(4-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine);4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]morpholine

5-bromo-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2,2-difluoro-1,3-benzodioxol-4-yl)boronic acid;bis(4-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine);4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]morpholine (PubChem CID 162238416) has the molecular formula C111H93B2Br2F8IN14O23S7 and a molecular weight of 2675.83 g/mol. Its IUPAC name is 5-bromo-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2,2-difluoro-1,3-benzodioxol-4-yl)boronic acid;bis(4-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine);4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]morpholine.

Molecular Properties

• Compound Name: 5-bromo-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2,2-difluoro-1,3-benzodioxol-4-yl)boronic acid;bis(4-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine);4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]morpholine
• PubChem CID: 162238416
• Molecular Formula: C111H93B2Br2F8IN14O23S7
• Molecular Weight: 2675.83 g/mol
• Exact Mass: 2672.21
• IUPAC Name: 5-bromo-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2,2-difluoro-1,3-benzodioxol-4-yl)boronic acid;bis(4-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine);4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]morpholine
• SMILES: CC1(C)OB(c2cnc(N3CCOCC3)s2)OC1(C)C.Cc1ccc(S(=O)(=O)n2cc(-c3cccc4c3OC(F)(F)O4)c3cc(-c4cnc(N5CCOCC5)s4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3cccc4c3OC(F)(F)O4)c3cc(-c4cnc(N5CCOCC5)s4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3cccc4c3OC(F)(F)O4)c3cc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3cc(Br)cnc32)cc1.OB(O)c1cccc2c1OC(F)(F)O2
• InChI: InChI=1S/2C28H22F2N4O5S2.C21H13BrF2N2O4S.C14H10BrIN2O2S.C13H21BN2O3S.C7H5BF2O4/c2*1-17-5-7-19(8-6-17)41(35,36)34-16-22(20-3-2-4-23-25(20)39-28(29,30)38-23)21-13-18(14-31-26(21)34)24-15-32-27(40-24)33-9-11-37-12-10-33;1-12-5-7-14(8-6-12)31(27,28)26-11-17(16-9-13(22)10-25-20(16)26)15-3-2-4-18-19(15)30-21(23,24)29-18;1-9-2-4-11(5-3-9)21(19,20)18-8-13(16)12-6-10(15)7-17-14(12)18;1-12(2)13(3,4)19-14(18-12)10-9-15-11(20-10)16-5-7-17-8-6-16;9-7(10)13-5-3-1-2-4(8(11)12)6(5)14-7/h2*2-8,13-16H,9-12H2,1H3;2-11H,1H3;2-8H,1H3;9H,5-8H2,1-4H3;1-3,11-12H
• InChIKey: ZWJJIOYSPNAAPE-UHFFFAOYSA-N
• XLogP: 21.31
• TPSA: 416.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 40
• Rotatable Bonds: 18
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2675.83
LogP ≤ 5	21.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2,2-difluoro-1,3-benzodioxol-4-yl)boronic acid;bis(4-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine);4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]morpholine?

The IUPAC name of 5-bromo-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2,2-difluoro-1,3-benzodioxol-4-yl)boronic acid;bis(4-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine);4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]morpholine (CID 162238416) is 5-bromo-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2,2-difluoro-1,3-benzodioxol-4-yl)boronic acid;bis(4-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine);4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]morpholine.

What is the SMILES notation for 5-bromo-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2,2-difluoro-1,3-benzodioxol-4-yl)boronic acid;bis(4-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine);4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]morpholine?

The canonical SMILES for 5-bromo-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2,2-difluoro-1,3-benzodioxol-4-yl)boronic acid;bis(4-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine);4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]morpholine is CC1(C)OB(c2cnc(N3CCOCC3)s2)OC1(C)C.Cc1ccc(S(=O)(=O)n2cc(-c3cccc4c3OC(F)(F)O4)c3cc(-c4cnc(N5CCOCC5)s4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3cccc4c3OC(F)(F)O4)c3cc(-c4cnc(N5CCOCC5)s4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3cccc4c3OC(F)(F)O4)c3cc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3cc(Br)cnc32)cc1.OB(O)c1cccc2c1OC(F)(F)O2.

What is the InChIKey of 5-bromo-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2,2-difluoro-1,3-benzodioxol-4-yl)boronic acid;bis(4-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine);4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]morpholine?

The InChIKey is ZWJJIOYSPNAAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H22F2N4O5S2.C21H13BrF2N2O4S.C14H10BrIN2O2S.C13H21BN2O3S.C7H5BF2O4/c2*1-17-5-7-19(8-6-17)41(35,36)34-16-22(20-3-2-4-23-25(20)39-28(29,30)38-23)21-13-18(14-31-26(21)34)24-15-32-27(40-24)33-9-11-37-12-10-33;1-12-5-7-14(8-6-12)31(27,28)26-11-17(16-9-13(22)10-25-20(16)26)15-3-2-4-18-19(15)30-21(23,24)29-18;1-9-2-4-11(5-3-9)21(19,20)18-8-13(16)12-6-10(15)7-17-14(12)18;1-12(2)13(3,4)19-14(18-12)10-9-15-11(20-10)16-5-7-17-8-6-16;9-7(10)13-5-3-1-2-4(8(11)12)6(5)14-7/h2*2-8,13-16H,9-12H2,1H3;2-11H,1H3;2-8H,1H3;9H,5-8H2,1-4H3;1-3,11-12H.

What are the key properties of 5-bromo-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2,2-difluoro-1,3-benzodioxol-4-yl)boronic acid;bis(4-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine);4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]morpholine?

5-bromo-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2,2-difluoro-1,3-benzodioxol-4-yl)boronic acid;bis(4-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine);4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]morpholine has a molecular weight of 2675.83 g/mol, XLogP of 21.31, 18 rotatable bonds, 2 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2,2-difluoro-1,3-benzodioxol-4-yl)boronic acid;bis(4-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine);4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]morpholine is sourced from PubChem (CID 162238416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).