4-bromo-2-methylbenzenesulfonamide;4-bromo-2-methylbenzenesulfonyl chloride;N-[2,4-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-methylbenzenesulfonamide

C₆₄H₆₈BBr₂ClF₄N₁₀O₁₅S₅ — CID 158039085

About 4-bromo-2-methylbenzenesulfonamide;4-bromo-2-methylbenzenesulfonyl chloride;N-[2,4-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-methylbenzenesulfonamide

4-bromo-2-methylbenzenesulfonamide;4-bromo-2-methylbenzenesulfonyl chloride;N-[2,4-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-methylbenzenesulfonamide (PubChem CID 158039085) has the molecular formula C₆₄H₆₈BBr₂ClF₄N₁₀O₁₅S₅ and a molecular weight of 1659.70 g/mol. Its IUPAC name is 4-bromo-2-methylbenzenesulfonamide;4-bromo-2-methylbenzenesulfonyl chloride;N-[2,4-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-bromo-2-methylbenzenesulfonamide;4-bromo-2-methylbenzenesulfonyl chloride;N-[2,4-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-methylbenzenesulfonamide
• PubChem CID: 158039085
• Molecular Formula: C₆₄H₆₈BBr₂ClF₄N₁₀O₁₅S₅
• Molecular Weight: 1659.70 g/mol
• Exact Mass: 1656.16
• IUPAC Name: 4-bromo-2-methylbenzenesulfonamide;4-bromo-2-methylbenzenesulfonyl chloride;N-[2,4-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-methylbenzenesulfonamide
• SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(-c4ccc(S(N)(=O)=O)c(C)c4)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2nn(C3CCCCO3)c3ncc(B4OC(C)(C)C(C)(C)O4)cc23)c1F.Cc1cc(Br)ccc1S(=O)(=O)Cl.Cc1cc(Br)ccc1S(N)(=O)=O
• InChI: InChI=1S/C27H33BF2N4O6S.C23H21F2N5O5S2.C7H6BrClO2S.C7H8BrNO2S/c1-6-13-41(36,37)33-19-11-10-18(29)21(22(19)30)24(35)23-17-14-16(28-39-26(2,3)27(4,5)40-28)15-31-25(17)34(32-23)20-9-7-8-12-38-20;1-3-8-36(32,33)30-17-6-5-16(24)19(20(17)25)22(31)21-15-10-14(11-27-23(15)29-28-21)13-4-7-18(12(2)9-13)37(26,34)35;2*1-5-4-6(8)2-3-7(5)12(9,10)11/h10-11,14-15,20,33H,6-9,12-13H2,1-5H3;4-7,9-11,30H,3,8H2,1-2H3,(H2,26,34,35)(H,27,28,29);2-4H,1H3;2-4H,1H3,(H2,9,10,11)
• InChIKey: FICZPIHSOFSDOV-UHFFFAOYSA-N
• XLogP: 11.42
• TPSA: 380.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1659.70
LogP ≤ 5	11.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methylbenzenesulfonamide;4-bromo-2-methylbenzenesulfonyl chloride;N-[2,4-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-methylbenzenesulfonamide?

The IUPAC name of 4-bromo-2-methylbenzenesulfonamide;4-bromo-2-methylbenzenesulfonyl chloride;N-[2,4-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-methylbenzenesulfonamide (CID 158039085) is 4-bromo-2-methylbenzenesulfonamide;4-bromo-2-methylbenzenesulfonyl chloride;N-[2,4-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-methylbenzenesulfonamide.

What is the SMILES notation for 4-bromo-2-methylbenzenesulfonamide;4-bromo-2-methylbenzenesulfonyl chloride;N-[2,4-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-methylbenzenesulfonamide?

The canonical SMILES for 4-bromo-2-methylbenzenesulfonamide;4-bromo-2-methylbenzenesulfonyl chloride;N-[2,4-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-methylbenzenesulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(-c4ccc(S(N)(=O)=O)c(C)c4)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2nn(C3CCCCO3)c3ncc(B4OC(C)(C)C(C)(C)O4)cc23)c1F.Cc1cc(Br)ccc1S(=O)(=O)Cl.Cc1cc(Br)ccc1S(N)(=O)=O.

What is the InChIKey of 4-bromo-2-methylbenzenesulfonamide;4-bromo-2-methylbenzenesulfonyl chloride;N-[2,4-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-methylbenzenesulfonamide?

The InChIKey is FICZPIHSOFSDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BF2N4O6S.C23H21F2N5O5S2.C7H6BrClO2S.C7H8BrNO2S/c1-6-13-41(36,37)33-19-11-10-18(29)21(22(19)30)24(35)23-17-14-16(28-39-26(2,3)27(4,5)40-28)15-31-25(17)34(32-23)20-9-7-8-12-38-20;1-3-8-36(32,33)30-17-6-5-16(24)19(20(17)25)22(31)21-15-10-14(11-27-23(15)29-28-21)13-4-7-18(12(2)9-13)37(26,34)35;2*1-5-4-6(8)2-3-7(5)12(9,10)11/h10-11,14-15,20,33H,6-9,12-13H2,1-5H3;4-7,9-11,30H,3,8H2,1-2H3,(H2,26,34,35)(H,27,28,29);2-4H,1H3;2-4H,1H3,(H2,9,10,11).

What are the key properties of 4-bromo-2-methylbenzenesulfonamide;4-bromo-2-methylbenzenesulfonyl chloride;N-[2,4-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-methylbenzenesulfonamide?

4-bromo-2-methylbenzenesulfonamide;4-bromo-2-methylbenzenesulfonyl chloride;N-[2,4-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-methylbenzenesulfonamide has a molecular weight of 1659.70 g/mol, XLogP of 11.42, 18 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-methylbenzenesulfonamide;4-bromo-2-methylbenzenesulfonyl chloride;N-[2,4-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 158039085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158039085 — identifiers, structure, computed properties (public domain)

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