1-(benzenesulfonyl)-4-bromo-2-methylpyrrolo[2,3-b]pyridine;N-(1,1-dioxothiolan-3-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;N-(1,1-dioxothiolan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide

C48H54BBrN6O12S5 — CID 158994184

About 1-(benzenesulfonyl)-4-bromo-2-methylpyrrolo[2,3-b]pyridine;N-(1,1-dioxothiolan-3-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;N-(1,1-dioxothiolan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide

1-(benzenesulfonyl)-4-bromo-2-methylpyrrolo[2,3-b]pyridine;N-(1,1-dioxothiolan-3-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;N-(1,1-dioxothiolan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide (PubChem CID 158994184) has the molecular formula C48H54BBrN6O12S5 and a molecular weight of 1158.04 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-bromo-2-methylpyrrolo[2,3-b]pyridine;N-(1,1-dioxothiolan-3-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;N-(1,1-dioxothiolan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-4-bromo-2-methylpyrrolo[2,3-b]pyridine;N-(1,1-dioxothiolan-3-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;N-(1,1-dioxothiolan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
• PubChem CID: 158994184
• Molecular Formula: C48H54BBrN6O12S5
• Molecular Weight: 1158.04 g/mol
• Exact Mass: 1156.17
• IUPAC Name: 1-(benzenesulfonyl)-4-bromo-2-methylpyrrolo[2,3-b]pyridine;N-(1,1-dioxothiolan-3-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;N-(1,1-dioxothiolan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
• SMILES: CC1(C)OB(c2ccc(S(=O)(=O)NC3CCS(=O)(=O)C3)cc2)OC1(C)C.Cc1cc2c(-c3ccc(S(=O)(=O)NC4CCS(=O)(=O)C4)cc3)ccnc2[nH]1.Cc1cc2c(Br)ccnc2n1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C18H19N3O4S2.C16H24BNO6S2.C14H11BrN2O2S/c1-12-10-17-16(6-8-19-18(17)20-12)13-2-4-15(5-3-13)27(24,25)21-14-7-9-26(22,23)11-14;1-15(2)16(3,4)24-17(23-15)12-5-7-14(8-6-12)26(21,22)18-13-9-10-25(19,20)11-13;1-10-9-12-13(15)7-8-16-14(12)17(10)20(18,19)11-5-3-2-4-6-11/h2-6,8,10,14,21H,7,9,11H2,1H3,(H,19,20);5-8,13,18H,9-11H2,1-4H3;2-9H,1H3
• InChIKey: JQNNQFAGQHTBMZ-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 259.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1158.04
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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;N-(1,1-dioxothiolan-3-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;N-(1,1-dioxothiolan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?

The IUPAC name of 1-(benzenesulfonyl)-4-bromo-2-methylpyrrolo[2,3-b]pyridine;N-(1,1-dioxothiolan-3-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;N-(1,1-dioxothiolan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide (CID 158994184) is 1-(benzenesulfonyl)-4-bromo-2-methylpyrrolo[2,3-b]pyridine;N-(1,1-dioxothiolan-3-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;N-(1,1-dioxothiolan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide.

What is the SMILES notation for 1-(benzenesulfonyl)-4-bromo-2-methylpyrrolo[2,3-b]pyridine;N-(1,1-dioxothiolan-3-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;N-(1,1-dioxothiolan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?

The canonical SMILES for 1-(benzenesulfonyl)-4-bromo-2-methylpyrrolo[2,3-b]pyridine;N-(1,1-dioxothiolan-3-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;N-(1,1-dioxothiolan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide is CC1(C)OB(c2ccc(S(=O)(=O)NC3CCS(=O)(=O)C3)cc2)OC1(C)C.Cc1cc2c(-c3ccc(S(=O)(=O)NC4CCS(=O)(=O)C4)cc3)ccnc2[nH]1.Cc1cc2c(Br)ccnc2n1S(=O)(=O)c1ccccc1.

What is the InChIKey of 1-(benzenesulfonyl)-4-bromo-2-methylpyrrolo[2,3-b]pyridine;N-(1,1-dioxothiolan-3-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;N-(1,1-dioxothiolan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?

The InChIKey is JQNNQFAGQHTBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S2.C16H24BNO6S2.C14H11BrN2O2S/c1-12-10-17-16(6-8-19-18(17)20-12)13-2-4-15(5-3-13)27(24,25)21-14-7-9-26(22,23)11-14;1-15(2)16(3,4)24-17(23-15)12-5-7-14(8-6-12)26(21,22)18-13-9-10-25(19,20)11-13;1-10-9-12-13(15)7-8-16-14(12)17(10)20(18,19)11-5-3-2-4-6-11/h2-6,8,10,14,21H,7,9,11H2,1H3,(H,19,20);5-8,13,18H,9-11H2,1-4H3;2-9H,1H3.

What are the key properties of 1-(benzenesulfonyl)-4-bromo-2-methylpyrrolo[2,3-b]pyridine;N-(1,1-dioxothiolan-3-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;N-(1,1-dioxothiolan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?

1-(benzenesulfonyl)-4-bromo-2-methylpyrrolo[2,3-b]pyridine;N-(1,1-dioxothiolan-3-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;N-(1,1-dioxothiolan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide has a molecular weight of 1158.04 g/mol, XLogP of 5.80, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-4-bromo-2-methylpyrrolo[2,3-b]pyridine;N-(1,1-dioxothiolan-3-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;N-(1,1-dioxothiolan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide is sourced from PubChem (CID 158994184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).