5-bromo-3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-tert-butyl-N-methylbenzenesulfonamide;3-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-tert-butyl-N-methylbenzenesulfonamide;[3-[tert-butyl(methyl)sulfamoyl]phenyl]boronic acid;N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid

C104H112B2Br3ClN14O18S6 — CID 158571242

About 5-bromo-3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-tert-butyl-N-methylbenzenesulfonamide;3-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-tert-butyl-N-methylbenzenesulfonamide;[3-[tert-butyl(methyl)sulfamoyl]phenyl]boronic acid;N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid

5-bromo-3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-tert-butyl-N-methylbenzenesulfonamide;3-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-tert-butyl-N-methylbenzenesulfonamide;[3-[tert-butyl(methyl)sulfamoyl]phenyl]boronic acid;N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid (PubChem CID 158571242) has the molecular formula C104H112B2Br3ClN14O18S6 and a molecular weight of 2335.31 g/mol. Its IUPAC name is 5-bromo-3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-tert-butyl-N-methylbenzenesulfonamide;3-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-tert-butyl-N-methylbenzenesulfonamide;[3-[tert-butyl(methyl)sulfamoyl]phenyl]boronic acid;N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid.

Molecular Properties

• Compound Name: 5-bromo-3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-tert-butyl-N-methylbenzenesulfonamide;3-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-tert-butyl-N-methylbenzenesulfonamide;[3-[tert-butyl(methyl)sulfamoyl]phenyl]boronic acid;N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid
• PubChem CID: 158571242
• Molecular Formula: C104H112B2Br3ClN14O18S6
• Molecular Weight: 2335.31 g/mol
• Exact Mass: 2330.40
• IUPAC Name: 5-bromo-3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-tert-butyl-N-methylbenzenesulfonamide;3-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-tert-butyl-N-methylbenzenesulfonamide;[3-[tert-butyl(methyl)sulfamoyl]phenyl]boronic acid;N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid
• SMILES: C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cccc(S(=O)(=O)N(C)C(C)(C)C)c4)c3c2)c1.C=CC(=O)Nc1cccc(B(O)O)c1.CN(C(C)(C)C)S(=O)(=O)c1cccc(-c2c[nH]c3ncc(Br)cc23)c1.CN(C(C)(C)C)S(=O)(=O)c1cccc(B(O)O)c1.Cc1ccc(S(=O)(=O)n2cc(-c3cccc(S(=O)(=O)N(C)C(C)(C)C)c3)c3cc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(Cl)c3cc(Br)cnc32)cc1
• InChI: InChI=1S/C27H28N4O3S.C25H26BrN3O4S2.C18H20BrN3O2S.C14H10BrClN2O2S.C11H18BNO4S.C9H10BNO3/c1-6-25(32)30-21-11-7-9-18(13-21)20-15-23-24(17-29-26(23)28-16-20)19-10-8-12-22(14-19)35(33,34)31(5)27(2,3)4;1-17-9-11-20(12-10-17)35(32,33)29-16-23(22-14-19(26)15-27-24(22)29)18-7-6-8-21(13-18)34(30,31)28(5)25(2,3)4;1-18(2,3)22(4)25(23,24)14-7-5-6-12(8-14)16-11-21-17-15(16)9-13(19)10-20-17;1-9-2-4-11(5-3-9)21(19,20)18-8-13(16)12-6-10(15)7-17-14(12)18;1-11(2,3)13(4)18(16,17)10-7-5-6-9(8-10)12(14)15;1-2-9(12)11-8-5-3-4-7(6-8)10(13)14/h6-17H,1H2,2-5H3,(H,28,29)(H,30,32);6-16H,1-5H3;5-11H,1-4H3,(H,20,21);2-8H,1H3;5-8,14-15H,1-4H3;2-6,13-14H,1H2,(H,11,12)
• InChIKey: HSCJDERLUOPTPP-UHFFFAOYSA-N
• XLogP: 18.56
• TPSA: 449.92 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2335.31
LogP ≤ 5	18.56
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-tert-butyl-N-methylbenzenesulfonamide;3-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-tert-butyl-N-methylbenzenesulfonamide;[3-[tert-butyl(methyl)sulfamoyl]phenyl]boronic acid;N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid?

The IUPAC name of 5-bromo-3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-tert-butyl-N-methylbenzenesulfonamide;3-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-tert-butyl-N-methylbenzenesulfonamide;[3-[tert-butyl(methyl)sulfamoyl]phenyl]boronic acid;N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid (CID 158571242) is 5-bromo-3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-tert-butyl-N-methylbenzenesulfonamide;3-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-tert-butyl-N-methylbenzenesulfonamide;[3-[tert-butyl(methyl)sulfamoyl]phenyl]boronic acid;N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid.

What is the SMILES notation for 5-bromo-3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-tert-butyl-N-methylbenzenesulfonamide;3-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-tert-butyl-N-methylbenzenesulfonamide;[3-[tert-butyl(methyl)sulfamoyl]phenyl]boronic acid;N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid?

The canonical SMILES for 5-bromo-3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-tert-butyl-N-methylbenzenesulfonamide;3-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-tert-butyl-N-methylbenzenesulfonamide;[3-[tert-butyl(methyl)sulfamoyl]phenyl]boronic acid;N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid is C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cccc(S(=O)(=O)N(C)C(C)(C)C)c4)c3c2)c1.C=CC(=O)Nc1cccc(B(O)O)c1.CN(C(C)(C)C)S(=O)(=O)c1cccc(-c2c[nH]c3ncc(Br)cc23)c1.CN(C(C)(C)C)S(=O)(=O)c1cccc(B(O)O)c1.Cc1ccc(S(=O)(=O)n2cc(-c3cccc(S(=O)(=O)N(C)C(C)(C)C)c3)c3cc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(Cl)c3cc(Br)cnc32)cc1.

What is the InChIKey of 5-bromo-3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-tert-butyl-N-methylbenzenesulfonamide;3-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-tert-butyl-N-methylbenzenesulfonamide;[3-[tert-butyl(methyl)sulfamoyl]phenyl]boronic acid;N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid?

The InChIKey is HSCJDERLUOPTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S.C25H26BrN3O4S2.C18H20BrN3O2S.C14H10BrClN2O2S.C11H18BNO4S.C9H10BNO3/c1-6-25(32)30-21-11-7-9-18(13-21)20-15-23-24(17-29-26(23)28-16-20)19-10-8-12-22(14-19)35(33,34)31(5)27(2,3)4;1-17-9-11-20(12-10-17)35(32,33)29-16-23(22-14-19(26)15-27-24(22)29)18-7-6-8-21(13-18)34(30,31)28(5)25(2,3)4;1-18(2,3)22(4)25(23,24)14-7-5-6-12(8-14)16-11-21-17-15(16)9-13(19)10-20-17;1-9-2-4-11(5-3-9)21(19,20)18-8-13(16)12-6-10(15)7-17-14(12)18;1-11(2,3)13(4)18(16,17)10-7-5-6-9(8-10)12(14)15;1-2-9(12)11-8-5-3-4-7(6-8)10(13)14/h6-17H,1H2,2-5H3,(H,28,29)(H,30,32);6-16H,1-5H3;5-11H,1-4H3,(H,20,21);2-8H,1H3;5-8,14-15H,1-4H3;2-6,13-14H,1H2,(H,11,12).

What are the key properties of 5-bromo-3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-tert-butyl-N-methylbenzenesulfonamide;3-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-tert-butyl-N-methylbenzenesulfonamide;[3-[tert-butyl(methyl)sulfamoyl]phenyl]boronic acid;N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid?

5-bromo-3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-tert-butyl-N-methylbenzenesulfonamide;3-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-tert-butyl-N-methylbenzenesulfonamide;[3-[tert-butyl(methyl)sulfamoyl]phenyl]boronic acid;N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid has a molecular weight of 2335.31 g/mol, XLogP of 18.56, 22 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-tert-butyl-N-methylbenzenesulfonamide;3-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-tert-butyl-N-methylbenzenesulfonamide;[3-[tert-butyl(methyl)sulfamoyl]phenyl]boronic acid;N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid is sourced from PubChem (CID 158571242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).