1-(benzenesulfonyl)-4-bromo-2-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-methyl-4-(5-methylsulfonylpyrimidin-2-yl)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-bromo-5-methylsulfonylpyrimidine;2-bromopyrimidine-5-sulfonyl chloride;1,1-dioxothian-4-amine;2-methyl-4-(5-methylsulfonylpyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine

C80H80BBr3ClN17O18S8 — CID 159498126

About 1-(benzenesulfonyl)-4-bromo-2-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-methyl-4-(5-methylsulfonylpyrimidin-2-yl)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-bromo-5-methylsulfonylpyrimidine;2-bromopyrimidine-5-sulfonyl chloride;1,1-dioxothian-4-amine;2-methyl-4-(5-methylsulfonylpyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-4-bromo-2-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-methyl-4-(5-methylsulfonylpyrimidin-2-yl)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-bromo-5-methylsulfonylpyrimidine;2-bromopyrimidine-5-sulfonyl chloride;1,1-dioxothian-4-amine;2-methyl-4-(5-methylsulfonylpyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 159498126) has the molecular formula C80H80BBr3ClN17O18S8 and a molecular weight of 2110.13 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-bromo-2-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-methyl-4-(5-methylsulfonylpyrimidin-2-yl)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-bromo-5-methylsulfonylpyrimidine;2-bromopyrimidine-5-sulfonyl chloride;1,1-dioxothian-4-amine;2-methyl-4-(5-methylsulfonylpyrimidin-2-yl)-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-methylsulfonylpyrimidin-2-yl)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-bromo-5-methylsulfonylpyrimidine;2-bromopyrimidine-5-sulfonyl chloride;1,1-dioxothian-4-amine;2-methyl-4-(5-methylsulfonylpyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 159498126
• Molecular Formula: C80H80BBr3ClN17O18S8
• Molecular Weight: 2110.13 g/mol
• Exact Mass: 2105.10
• IUPAC Name: 1-(benzenesulfonyl)-4-bromo-2-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-methyl-4-(5-methylsulfonylpyrimidin-2-yl)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-bromo-5-methylsulfonylpyrimidine;2-bromopyrimidine-5-sulfonyl chloride;1,1-dioxothian-4-amine;2-methyl-4-(5-methylsulfonylpyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine
• SMILES: CS(=O)(=O)c1cnc(Br)nc1.Cc1cc2c(-c3ncc(S(C)(=O)=O)cn3)ccnc2[nH]1.Cc1cc2c(-c3ncc(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)c1cnc(Br)nc1
• InChI: InChI=1S/C20H23BN2O4S.C19H16N4O4S2.C14H11BrN2O2S.C13H12N4O2S.C5H5BrN2O2S.C5H11NO2S.C4H2BrClN2O2S/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;1-13-10-17-16(18-21-11-15(12-22-18)28(2,24)25)8-9-20-19(17)23(13)29(26,27)14-6-4-3-5-7-14;1-10-9-12-13(15)7-8-16-14(12)17(10)20(18,19)11-5-3-2-4-6-11;1-8-5-11-10(3-4-14-13(11)17-8)12-15-6-9(7-16-12)20(2,18)19;1-11(9,10)4-2-7-5(6)8-3-4;6-5-1-3-9(7,8)4-2-5;5-4-7-1-3(2-8-4)11(6,9)10/h6-13H,1-5H3;3-12H,1-2H3;2-9H,1H3;3-7H,1-2H3,(H,14,17);2-3H,1H3;5H,1-4,6H2;1-2H
• InChIKey: LZANYHVYYPJSIM-UHFFFAOYSA-N
• XLogP: 11.73
• TPSA: 502.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 34
• Rotatable Bonds: 13
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2110.13
LogP ≤ 5	11.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'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-methylsulfonylpyrimidin-2-yl)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-bromo-5-methylsulfonylpyrimidine;2-bromopyrimidine-5-sulfonyl chloride;1,1-dioxothian-4-amine;2-methyl-4-(5-methylsulfonylpyrimidin-2-yl)-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-methylsulfonylpyrimidin-2-yl)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-bromo-5-methylsulfonylpyrimidine;2-bromopyrimidine-5-sulfonyl chloride;1,1-dioxothian-4-amine;2-methyl-4-(5-methylsulfonylpyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine (CID 159498126) is 1-(benzenesulfonyl)-4-bromo-2-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-methyl-4-(5-methylsulfonylpyrimidin-2-yl)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-bromo-5-methylsulfonylpyrimidine;2-bromopyrimidine-5-sulfonyl chloride;1,1-dioxothian-4-amine;2-methyl-4-(5-methylsulfonylpyrimidin-2-yl)-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-methylsulfonylpyrimidin-2-yl)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-bromo-5-methylsulfonylpyrimidine;2-bromopyrimidine-5-sulfonyl chloride;1,1-dioxothian-4-amine;2-methyl-4-(5-methylsulfonylpyrimidin-2-yl)-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-methylsulfonylpyrimidin-2-yl)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-bromo-5-methylsulfonylpyrimidine;2-bromopyrimidine-5-sulfonyl chloride;1,1-dioxothian-4-amine;2-methyl-4-(5-methylsulfonylpyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine is CS(=O)(=O)c1cnc(Br)nc1.Cc1cc2c(-c3ncc(S(C)(=O)=O)cn3)ccnc2[nH]1.Cc1cc2c(-c3ncc(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)c1cnc(Br)nc1.

What is the InChIKey of 1-(benzenesulfonyl)-4-bromo-2-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-methyl-4-(5-methylsulfonylpyrimidin-2-yl)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-bromo-5-methylsulfonylpyrimidine;2-bromopyrimidine-5-sulfonyl chloride;1,1-dioxothian-4-amine;2-methyl-4-(5-methylsulfonylpyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is LZANYHVYYPJSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BN2O4S.C19H16N4O4S2.C14H11BrN2O2S.C13H12N4O2S.C5H5BrN2O2S.C5H11NO2S.C4H2BrClN2O2S/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;1-13-10-17-16(18-21-11-15(12-22-18)28(2,24)25)8-9-20-19(17)23(13)29(26,27)14-6-4-3-5-7-14;1-10-9-12-13(15)7-8-16-14(12)17(10)20(18,19)11-5-3-2-4-6-11;1-8-5-11-10(3-4-14-13(11)17-8)12-15-6-9(7-16-12)20(2,18)19;1-11(9,10)4-2-7-5(6)8-3-4;6-5-1-3-9(7,8)4-2-5;5-4-7-1-3(2-8-4)11(6,9)10/h6-13H,1-5H3;3-12H,1-2H3;2-9H,1H3;3-7H,1-2H3,(H,14,17);2-3H,1H3;5H,1-4,6H2;1-2H.

What are the key properties of 1-(benzenesulfonyl)-4-bromo-2-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-methyl-4-(5-methylsulfonylpyrimidin-2-yl)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-bromo-5-methylsulfonylpyrimidine;2-bromopyrimidine-5-sulfonyl chloride;1,1-dioxothian-4-amine;2-methyl-4-(5-methylsulfonylpyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine?

1-(benzenesulfonyl)-4-bromo-2-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-methyl-4-(5-methylsulfonylpyrimidin-2-yl)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-bromo-5-methylsulfonylpyrimidine;2-bromopyrimidine-5-sulfonyl chloride;1,1-dioxothian-4-amine;2-methyl-4-(5-methylsulfonylpyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 2110.13 g/mol, XLogP of 11.73, 13 rotatable bonds, 2 hydrogen bond donors, and 34 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-methylsulfonylpyrimidin-2-yl)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-bromo-5-methylsulfonylpyrimidine;2-bromopyrimidine-5-sulfonyl chloride;1,1-dioxothian-4-amine;2-methyl-4-(5-methylsulfonylpyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 159498126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).