1-(benzenesulfonyl)-4-bromo-2-prop-1-en-2-ylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridine;1-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]ethanone;2-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]propan-2-ol;N-(1,1-dioxothian-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide;(4-pyrrolidin-1-ylsulfonylphenyl)boronic acid

C87H88B2Br4N10O20S7 — CID 158689930

About 1-(benzenesulfonyl)-4-bromo-2-prop-1-en-2-ylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridine;1-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]ethanone;2-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]propan-2-ol;N-(1,1-dioxothian-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide;(4-pyrrolidin-1-ylsulfonylphenyl)boronic acid

1-(benzenesulfonyl)-4-bromo-2-prop-1-en-2-ylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridine;1-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]ethanone;2-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]propan-2-ol;N-(1,1-dioxothian-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide;(4-pyrrolidin-1-ylsulfonylphenyl)boronic acid (PubChem CID 158689930) has the molecular formula C87H88B2Br4N10O20S7 and a molecular weight of 2159.42 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-bromo-2-prop-1-en-2-ylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridine;1-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]ethanone;2-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]propan-2-ol;N-(1,1-dioxothian-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide;(4-pyrrolidin-1-ylsulfonylphenyl)boronic acid.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-4-bromo-2-prop-1-en-2-ylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridine;1-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]ethanone;2-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]propan-2-ol;N-(1,1-dioxothian-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide;(4-pyrrolidin-1-ylsulfonylphenyl)boronic acid
• PubChem CID: 158689930
• Molecular Formula: C87H88B2Br4N10O20S7
• Molecular Weight: 2159.42 g/mol
• Exact Mass: 2154.11
• IUPAC Name: 1-(benzenesulfonyl)-4-bromo-2-prop-1-en-2-ylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridine;1-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]ethanone;2-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]propan-2-ol;N-(1,1-dioxothian-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide;(4-pyrrolidin-1-ylsulfonylphenyl)boronic acid
• SMILES: C=C(C)c1cc2c(Br)ccnc2n1S(=O)(=O)c1ccccc1.CC(=O)c1cc2c(Br)ccnc2n1S(=O)(=O)c1ccccc1.CC(C)(O)c1cc2c(Br)ccnc2n1S(=O)(=O)c1ccccc1.CC1(C)OB(c2ccc(S(=O)(=O)NC3CCS(=O)(=O)CC3)cc2)OC1(C)C.O=S(=O)(c1ccc(B(O)O)cc1)N1CCCC1.O=S(=O)(c1ccccc1)n1ccc2c(Br)ccnc21
• InChI: InChI=1S/C17H26BNO6S2.C16H15BrN2O3S.C16H13BrN2O2S.C15H11BrN2O3S.C13H9BrN2O2S.C10H14BNO4S/c1-16(2)17(3,4)25-18(24-16)13-5-7-15(8-6-13)27(22,23)19-14-9-11-26(20,21)12-10-14;1-16(2,20)14-10-12-13(17)8-9-18-15(12)19(14)23(21,22)11-6-4-3-5-7-11;1-11(2)15-10-13-14(17)8-9-18-16(13)19(15)22(20,21)12-6-4-3-5-7-12;1-10(19)14-9-12-13(16)7-8-17-15(12)18(14)22(20,21)11-5-3-2-4-6-11;14-12-6-8-15-13-11(12)7-9-16(13)19(17,18)10-4-2-1-3-5-10;13-11(14)9-3-5-10(6-4-9)17(15,16)12-7-1-2-8-12/h5-8,14,19H,9-12H2,1-4H3;3-10,20H,1-2H3;3-10H,1H2,2H3;2-9H,1H3;1-9H;3-6,13-14H,1-2,7-8H2
• InChIKey: IGFFXXVYTBZYRN-UHFFFAOYSA-N
• XLogP: 13.60
• TPSA: 421.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 18
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2159.42
LogP ≤ 5	13.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

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-prop-1-en-2-ylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridine;1-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]ethanone;2-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]propan-2-ol;N-(1,1-dioxothian-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide;(4-pyrrolidin-1-ylsulfonylphenyl)boronic acid?

The IUPAC name of 1-(benzenesulfonyl)-4-bromo-2-prop-1-en-2-ylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridine;1-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]ethanone;2-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]propan-2-ol;N-(1,1-dioxothian-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide;(4-pyrrolidin-1-ylsulfonylphenyl)boronic acid (CID 158689930) is 1-(benzenesulfonyl)-4-bromo-2-prop-1-en-2-ylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridine;1-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]ethanone;2-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]propan-2-ol;N-(1,1-dioxothian-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide;(4-pyrrolidin-1-ylsulfonylphenyl)boronic acid.

What is the SMILES notation for 1-(benzenesulfonyl)-4-bromo-2-prop-1-en-2-ylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridine;1-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]ethanone;2-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]propan-2-ol;N-(1,1-dioxothian-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide;(4-pyrrolidin-1-ylsulfonylphenyl)boronic acid?

The canonical SMILES for 1-(benzenesulfonyl)-4-bromo-2-prop-1-en-2-ylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridine;1-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]ethanone;2-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]propan-2-ol;N-(1,1-dioxothian-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide;(4-pyrrolidin-1-ylsulfonylphenyl)boronic acid is C=C(C)c1cc2c(Br)ccnc2n1S(=O)(=O)c1ccccc1.CC(=O)c1cc2c(Br)ccnc2n1S(=O)(=O)c1ccccc1.CC(C)(O)c1cc2c(Br)ccnc2n1S(=O)(=O)c1ccccc1.CC1(C)OB(c2ccc(S(=O)(=O)NC3CCS(=O)(=O)CC3)cc2)OC1(C)C.O=S(=O)(c1ccc(B(O)O)cc1)N1CCCC1.O=S(=O)(c1ccccc1)n1ccc2c(Br)ccnc21.

What is the InChIKey of 1-(benzenesulfonyl)-4-bromo-2-prop-1-en-2-ylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridine;1-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]ethanone;2-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]propan-2-ol;N-(1,1-dioxothian-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide;(4-pyrrolidin-1-ylsulfonylphenyl)boronic acid?

The InChIKey is IGFFXXVYTBZYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BNO6S2.C16H15BrN2O3S.C16H13BrN2O2S.C15H11BrN2O3S.C13H9BrN2O2S.C10H14BNO4S/c1-16(2)17(3,4)25-18(24-16)13-5-7-15(8-6-13)27(22,23)19-14-9-11-26(20,21)12-10-14;1-16(2,20)14-10-12-13(17)8-9-18-15(12)19(14)23(21,22)11-6-4-3-5-7-11;1-11(2)15-10-13-14(17)8-9-18-16(13)19(15)22(20,21)12-6-4-3-5-7-12;1-10(19)14-9-12-13(16)7-8-17-15(12)18(14)22(20,21)11-5-3-2-4-6-11;14-12-6-8-15-13-11(12)7-9-16(13)19(17,18)10-4-2-1-3-5-10;13-11(14)9-3-5-10(6-4-9)17(15,16)12-7-1-2-8-12/h5-8,14,19H,9-12H2,1-4H3;3-10,20H,1-2H3;3-10H,1H2,2H3;2-9H,1H3;1-9H;3-6,13-14H,1-2,7-8H2.

What are the key properties of 1-(benzenesulfonyl)-4-bromo-2-prop-1-en-2-ylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridine;1-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]ethanone;2-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]propan-2-ol;N-(1,1-dioxothian-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide;(4-pyrrolidin-1-ylsulfonylphenyl)boronic acid?

1-(benzenesulfonyl)-4-bromo-2-prop-1-en-2-ylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridine;1-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]ethanone;2-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]propan-2-ol;N-(1,1-dioxothian-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide;(4-pyrrolidin-1-ylsulfonylphenyl)boronic acid has a molecular weight of 2159.42 g/mol, XLogP of 13.60, 18 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-4-bromo-2-prop-1-en-2-ylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridine;1-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]ethanone;2-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]propan-2-ol;N-(1,1-dioxothian-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide;(4-pyrrolidin-1-ylsulfonylphenyl)boronic acid is sourced from PubChem (CID 158689930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).