4-bromo-3-methylbenzenesulfonamide;4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylbenzenesulfonamide;2-tert-butyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine

C48H58BBrN6O6S2 — CID 162095827

About 4-bromo-3-methylbenzenesulfonamide;4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylbenzenesulfonamide;2-tert-butyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine

4-bromo-3-methylbenzenesulfonamide;4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylbenzenesulfonamide;2-tert-butyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine (PubChem CID 162095827) has the molecular formula C48H58BBrN6O6S2 and a molecular weight of 969.88 g/mol. Its IUPAC name is 4-bromo-3-methylbenzenesulfonamide;4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylbenzenesulfonamide;2-tert-butyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine.

Molecular Properties

• Compound Name: 4-bromo-3-methylbenzenesulfonamide;4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylbenzenesulfonamide;2-tert-butyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine
• PubChem CID: 162095827
• Molecular Formula: C48H58BBrN6O6S2
• Molecular Weight: 969.88 g/mol
• Exact Mass: 968.31
• IUPAC Name: 4-bromo-3-methylbenzenesulfonamide;4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylbenzenesulfonamide;2-tert-butyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine
• SMILES: CC(C)(C)c1cc(-c2cncc(B3OC(C)(C)C(C)(C)O3)c2)ccn1.Cc1cc(S(N)(=O)=O)ccc1-c1cncc(-c2ccnc(C(C)(C)C)c2)c1.Cc1cc(S(N)(=O)=O)ccc1Br
• InChI: InChI=1S/C21H23N3O2S.C20H27BN2O2.C7H8BrNO2S/c1-14-9-18(27(22,25)26)5-6-19(14)17-10-16(12-23-13-17)15-7-8-24-20(11-15)21(2,3)4;1-18(2,3)17-11-14(8-9-23-17)15-10-16(13-22-12-15)21-24-19(4,5)20(6,7)25-21;1-5-4-6(12(9,10)11)2-3-7(5)8/h5-13H,1-4H3,(H2,22,25,26);8-13H,1-7H3;2-4H,1H3,(H2,9,10,11)
• InChIKey: ZEFRYEMYYVRFIU-UHFFFAOYSA-N
• XLogP: 9.21
• TPSA: 190.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.88
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methylbenzenesulfonamide;4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylbenzenesulfonamide;2-tert-butyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine?

The IUPAC name of 4-bromo-3-methylbenzenesulfonamide;4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylbenzenesulfonamide;2-tert-butyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine (CID 162095827) is 4-bromo-3-methylbenzenesulfonamide;4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylbenzenesulfonamide;2-tert-butyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine.

What is the SMILES notation for 4-bromo-3-methylbenzenesulfonamide;4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylbenzenesulfonamide;2-tert-butyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine?

The canonical SMILES for 4-bromo-3-methylbenzenesulfonamide;4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylbenzenesulfonamide;2-tert-butyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine is CC(C)(C)c1cc(-c2cncc(B3OC(C)(C)C(C)(C)O3)c2)ccn1.Cc1cc(S(N)(=O)=O)ccc1-c1cncc(-c2ccnc(C(C)(C)C)c2)c1.Cc1cc(S(N)(=O)=O)ccc1Br.

What is the InChIKey of 4-bromo-3-methylbenzenesulfonamide;4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylbenzenesulfonamide;2-tert-butyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine?

The InChIKey is ZEFRYEMYYVRFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S.C20H27BN2O2.C7H8BrNO2S/c1-14-9-18(27(22,25)26)5-6-19(14)17-10-16(12-23-13-17)15-7-8-24-20(11-15)21(2,3)4;1-18(2,3)17-11-14(8-9-23-17)15-10-16(13-22-12-15)21-24-19(4,5)20(6,7)25-21;1-5-4-6(12(9,10)11)2-3-7(5)8/h5-13H,1-4H3,(H2,22,25,26);8-13H,1-7H3;2-4H,1H3,(H2,9,10,11).

What are the key properties of 4-bromo-3-methylbenzenesulfonamide;4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylbenzenesulfonamide;2-tert-butyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine?

4-bromo-3-methylbenzenesulfonamide;4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylbenzenesulfonamide;2-tert-butyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine has a molecular weight of 969.88 g/mol, XLogP of 9.21, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-3-methylbenzenesulfonamide;4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylbenzenesulfonamide;2-tert-butyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine is sourced from PubChem (CID 162095827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).