1-(benzenesulfonyl)-6-bromopyrrolo[3,2-b]pyridine;N-[4-[1-(benzenesulfonyl)pyrrolo[3,2-b]pyridin-6-yl]-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide

C46H44BBrN8O8S2 — CID 160753810

About 1-(benzenesulfonyl)-6-bromopyrrolo[3,2-b]pyridine;N-[4-[1-(benzenesulfonyl)pyrrolo[3,2-b]pyridin-6-yl]-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide

1-(benzenesulfonyl)-6-bromopyrrolo[3,2-b]pyridine;N-[4-[1-(benzenesulfonyl)pyrrolo[3,2-b]pyridin-6-yl]-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide (PubChem CID 160753810) has the molecular formula C46H44BBrN8O8S2 and a molecular weight of 991.76 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-6-bromopyrrolo[3,2-b]pyridine;N-[4-[1-(benzenesulfonyl)pyrrolo[3,2-b]pyridin-6-yl]-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-6-bromopyrrolo[3,2-b]pyridine;N-[4-[1-(benzenesulfonyl)pyrrolo[3,2-b]pyridin-6-yl]-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide
• PubChem CID: 160753810
• Molecular Formula: C46H44BBrN8O8S2
• Molecular Weight: 991.76 g/mol
• Exact Mass: 990.20
• IUPAC Name: 1-(benzenesulfonyl)-6-bromopyrrolo[3,2-b]pyridine;N-[4-[1-(benzenesulfonyl)pyrrolo[3,2-b]pyridin-6-yl]-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide
• SMILES: CC(=O)Nc1cc(-c2cnc3ccn(S(=O)(=O)c4ccccc4)c3c2)ccn1.CC(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)ccn1.O=S(=O)(c1ccccc1)n1ccc2ncc(Br)cc21
• InChI: InChI=1S/C20H16N4O3S.C13H19BN2O3.C13H9BrN2O2S/c1-14(25)23-20-12-15(7-9-21-20)16-11-19-18(22-13-16)8-10-24(19)28(26,27)17-5-3-2-4-6-17;1-9(17)16-11-8-10(6-7-15-11)14-18-12(2,3)13(4,5)19-14;14-10-8-13-12(15-9-10)6-7-16(13)19(17,18)11-4-2-1-3-5-11/h2-13H,1H3,(H,21,23,25);6-8H,1-5H3,(H,15,16,17);1-9H
• InChIKey: RXDWWOFQXFQZMI-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 206.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.76
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-6-bromopyrrolo[3,2-b]pyridine;N-[4-[1-(benzenesulfonyl)pyrrolo[3,2-b]pyridin-6-yl]-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide?

The IUPAC name of 1-(benzenesulfonyl)-6-bromopyrrolo[3,2-b]pyridine;N-[4-[1-(benzenesulfonyl)pyrrolo[3,2-b]pyridin-6-yl]-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide (CID 160753810) is 1-(benzenesulfonyl)-6-bromopyrrolo[3,2-b]pyridine;N-[4-[1-(benzenesulfonyl)pyrrolo[3,2-b]pyridin-6-yl]-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide.

What is the SMILES notation for 1-(benzenesulfonyl)-6-bromopyrrolo[3,2-b]pyridine;N-[4-[1-(benzenesulfonyl)pyrrolo[3,2-b]pyridin-6-yl]-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide?

The canonical SMILES for 1-(benzenesulfonyl)-6-bromopyrrolo[3,2-b]pyridine;N-[4-[1-(benzenesulfonyl)pyrrolo[3,2-b]pyridin-6-yl]-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide is CC(=O)Nc1cc(-c2cnc3ccn(S(=O)(=O)c4ccccc4)c3c2)ccn1.CC(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)ccn1.O=S(=O)(c1ccccc1)n1ccc2ncc(Br)cc21.

What is the InChIKey of 1-(benzenesulfonyl)-6-bromopyrrolo[3,2-b]pyridine;N-[4-[1-(benzenesulfonyl)pyrrolo[3,2-b]pyridin-6-yl]-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide?

The InChIKey is RXDWWOFQXFQZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3S.C13H19BN2O3.C13H9BrN2O2S/c1-14(25)23-20-12-15(7-9-21-20)16-11-19-18(22-13-16)8-10-24(19)28(26,27)17-5-3-2-4-6-17;1-9(17)16-11-8-10(6-7-15-11)14-18-12(2,3)13(4,5)19-14;14-10-8-13-12(15-9-10)6-7-16(13)19(17,18)11-4-2-1-3-5-11/h2-13H,1H3,(H,21,23,25);6-8H,1-5H3,(H,15,16,17);1-9H.

What are the key properties of 1-(benzenesulfonyl)-6-bromopyrrolo[3,2-b]pyridine;N-[4-[1-(benzenesulfonyl)pyrrolo[3,2-b]pyridin-6-yl]-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide?

1-(benzenesulfonyl)-6-bromopyrrolo[3,2-b]pyridine;N-[4-[1-(benzenesulfonyl)pyrrolo[3,2-b]pyridin-6-yl]-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide has a molecular weight of 991.76 g/mol, XLogP of 7.67, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-6-bromopyrrolo[3,2-b]pyridine;N-[4-[1-(benzenesulfonyl)pyrrolo[3,2-b]pyridin-6-yl]-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide is sourced from PubChem (CID 160753810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).