1-(benzenesulfonyl)-4-bromo-2-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-methyl-4-(5-methylsulfonyl-2-pyridinyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;2-chloro-5-methylsulfonylpyridine;5-chloropyridine-2-sulfonyl chloride;1,1-dioxothian-4-amine;2-methyl-4-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine

C84H84BBrCl3N13O18S8 — CID 160840060

About 1-(benzenesulfonyl)-4-bromo-2-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-methyl-4-(5-methylsulfonyl-2-pyridinyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;2-chloro-5-methylsulfonylpyridine;5-chloropyridine-2-sulfonyl chloride;1,1-dioxothian-4-amine;2-methyl-4-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-4-bromo-2-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-methyl-4-(5-methylsulfonyl-2-pyridinyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;2-chloro-5-methylsulfonylpyridine;5-chloropyridine-2-sulfonyl chloride;1,1-dioxothian-4-amine;2-methyl-4-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 160840060) has the molecular formula C84H84BBrCl3N13O18S8 and a molecular weight of 2017.28 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-bromo-2-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-methyl-4-(5-methylsulfonyl-2-pyridinyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;2-chloro-5-methylsulfonylpyridine;5-chloropyridine-2-sulfonyl chloride;1,1-dioxothian-4-amine;2-methyl-4-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-4-bromo-2-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-methyl-4-(5-methylsulfonyl-2-pyridinyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;2-chloro-5-methylsulfonylpyridine;5-chloropyridine-2-sulfonyl chloride;1,1-dioxothian-4-amine;2-methyl-4-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 160840060
• Molecular Formula: C84H84BBrCl3N13O18S8
• Molecular Weight: 2017.28 g/mol
• Exact Mass: 2013.22
• IUPAC Name: 1-(benzenesulfonyl)-4-bromo-2-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-methyl-4-(5-methylsulfonyl-2-pyridinyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;2-chloro-5-methylsulfonylpyridine;5-chloropyridine-2-sulfonyl chloride;1,1-dioxothian-4-amine;2-methyl-4-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine
• SMILES: CS(=O)(=O)c1ccc(Cl)nc1.Cc1cc2c(-c3ccc(S(C)(=O)=O)cn3)ccnc2[nH]1.Cc1cc2c(-c3ccc(S(C)(=O)=O)cn3)ccnc2n1S(=O)(=O)c1ccccc1.Cc1cc2c(B3OC(C)(C)C(C)(C)O3)ccnc2n1S(=O)(=O)c1ccccc1.Cc1cc2c(Br)ccnc2n1S(=O)(=O)c1ccccc1.NC1CCS(=O)(=O)CC1.O=S(=O)(Cl)c1ccc(Cl)cn1
• InChI: InChI=1S/C20H23BN2O4S.C20H17N3O4S2.C14H11BrN2O2S.C14H13N3O2S.C6H6ClNO2S.C5H3Cl2NO2S.C5H11NO2S/c1-14-13-16-17(21-26-19(2,3)20(4,5)27-21)11-12-22-18(16)23(14)28(24,25)15-9-7-6-8-10-15;1-14-12-18-17(19-9-8-16(13-22-19)28(2,24)25)10-11-21-20(18)23(14)29(26,27)15-6-4-3-5-7-15;1-10-9-12-13(15)7-8-16-14(12)17(10)20(18,19)11-5-3-2-4-6-11;1-9-7-12-11(5-6-15-14(12)17-9)13-4-3-10(8-16-13)20(2,18)19;1-11(9,10)5-2-3-6(7)8-4-5;6-4-1-2-5(8-3-4)11(7,9)10;6-5-1-3-9(7,8)4-2-5/h6-13H,1-5H3;3-13H,1-2H3;2-9H,1H3;3-8H,1-2H3,(H,15,17);2-4H,1H3;1-3H;5H,1-4,6H2
• InChIKey: SHXIHVOQRBRSGK-UHFFFAOYSA-N
• XLogP: 13.93
• TPSA: 451.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 30
• Rotatable Bonds: 13
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2017.28
LogP ≤ 5	13.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-bromo-2-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-methyl-4-(5-methylsulfonyl-2-pyridinyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;2-chloro-5-methylsulfonylpyridine;5-chloropyridine-2-sulfonyl chloride;1,1-dioxothian-4-amine;2-methyl-4-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 1-(benzenesulfonyl)-4-bromo-2-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-methyl-4-(5-methylsulfonyl-2-pyridinyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;2-chloro-5-methylsulfonylpyridine;5-chloropyridine-2-sulfonyl chloride;1,1-dioxothian-4-amine;2-methyl-4-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine (CID 160840060) is 1-(benzenesulfonyl)-4-bromo-2-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-methyl-4-(5-methylsulfonyl-2-pyridinyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;2-chloro-5-methylsulfonylpyridine;5-chloropyridine-2-sulfonyl chloride;1,1-dioxothian-4-amine;2-methyl-4-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 1-(benzenesulfonyl)-4-bromo-2-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-methyl-4-(5-methylsulfonyl-2-pyridinyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;2-chloro-5-methylsulfonylpyridine;5-chloropyridine-2-sulfonyl chloride;1,1-dioxothian-4-amine;2-methyl-4-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 1-(benzenesulfonyl)-4-bromo-2-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-methyl-4-(5-methylsulfonyl-2-pyridinyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;2-chloro-5-methylsulfonylpyridine;5-chloropyridine-2-sulfonyl chloride;1,1-dioxothian-4-amine;2-methyl-4-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine is CS(=O)(=O)c1ccc(Cl)nc1.Cc1cc2c(-c3ccc(S(C)(=O)=O)cn3)ccnc2[nH]1.Cc1cc2c(-c3ccc(S(C)(=O)=O)cn3)ccnc2n1S(=O)(=O)c1ccccc1.Cc1cc2c(B3OC(C)(C)C(C)(C)O3)ccnc2n1S(=O)(=O)c1ccccc1.Cc1cc2c(Br)ccnc2n1S(=O)(=O)c1ccccc1.NC1CCS(=O)(=O)CC1.O=S(=O)(Cl)c1ccc(Cl)cn1.

What is the InChIKey of 1-(benzenesulfonyl)-4-bromo-2-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-methyl-4-(5-methylsulfonyl-2-pyridinyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;2-chloro-5-methylsulfonylpyridine;5-chloropyridine-2-sulfonyl chloride;1,1-dioxothian-4-amine;2-methyl-4-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is SHXIHVOQRBRSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BN2O4S.C20H17N3O4S2.C14H11BrN2O2S.C14H13N3O2S.C6H6ClNO2S.C5H3Cl2NO2S.C5H11NO2S/c1-14-13-16-17(21-26-19(2,3)20(4,5)27-21)11-12-22-18(16)23(14)28(24,25)15-9-7-6-8-10-15;1-14-12-18-17(19-9-8-16(13-22-19)28(2,24)25)10-11-21-20(18)23(14)29(26,27)15-6-4-3-5-7-15;1-10-9-12-13(15)7-8-16-14(12)17(10)20(18,19)11-5-3-2-4-6-11;1-9-7-12-11(5-6-15-14(12)17-9)13-4-3-10(8-16-13)20(2,18)19;1-11(9,10)5-2-3-6(7)8-4-5;6-4-1-2-5(8-3-4)11(7,9)10;6-5-1-3-9(7,8)4-2-5/h6-13H,1-5H3;3-13H,1-2H3;2-9H,1H3;3-8H,1-2H3,(H,15,17);2-4H,1H3;1-3H;5H,1-4,6H2.

What are the key properties of 1-(benzenesulfonyl)-4-bromo-2-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-methyl-4-(5-methylsulfonyl-2-pyridinyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;2-chloro-5-methylsulfonylpyridine;5-chloropyridine-2-sulfonyl chloride;1,1-dioxothian-4-amine;2-methyl-4-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine?

1-(benzenesulfonyl)-4-bromo-2-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-methyl-4-(5-methylsulfonyl-2-pyridinyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;2-chloro-5-methylsulfonylpyridine;5-chloropyridine-2-sulfonyl chloride;1,1-dioxothian-4-amine;2-methyl-4-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 2017.28 g/mol, XLogP of 13.93, 13 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-4-bromo-2-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-methyl-4-(5-methylsulfonyl-2-pyridinyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;2-chloro-5-methylsulfonylpyridine;5-chloropyridine-2-sulfonyl chloride;1,1-dioxothian-4-amine;2-methyl-4-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 160840060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).