4-bromo-N-(1,2-dihydroxyethyl)benzamide;N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(2,3-dihydroxypropyl)benzamide;N-(1,2-dihydroxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;methyl 4-bromobenzoate

C74H77BBr3F4N11O19S2 — CID 158510734

About 4-bromo-N-(1,2-dihydroxyethyl)benzamide;N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(2,3-dihydroxypropyl)benzamide;N-(1,2-dihydroxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;methyl 4-bromobenzoate

4-bromo-N-(1,2-dihydroxyethyl)benzamide;N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(2,3-dihydroxypropyl)benzamide;N-(1,2-dihydroxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;methyl 4-bromobenzoate (PubChem CID 158510734) has the molecular formula C74H77BBr3F4N11O19S2 and a molecular weight of 1815.14 g/mol. Its IUPAC name is 4-bromo-N-(1,2-dihydroxyethyl)benzamide;N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(2,3-dihydroxypropyl)benzamide;N-(1,2-dihydroxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;methyl 4-bromobenzoate.

Molecular Properties

• Compound Name: 4-bromo-N-(1,2-dihydroxyethyl)benzamide;N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(2,3-dihydroxypropyl)benzamide;N-(1,2-dihydroxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;methyl 4-bromobenzoate
• PubChem CID: 158510734
• Molecular Formula: C74H77BBr3F4N11O19S2
• Molecular Weight: 1815.14 g/mol
• Exact Mass: 1811.24
• IUPAC Name: 4-bromo-N-(1,2-dihydroxyethyl)benzamide;N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(2,3-dihydroxypropyl)benzamide;N-(1,2-dihydroxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;methyl 4-bromobenzoate
• SMILES: CC1(C)OB(c2ccc(C(=O)NC(O)CO)cc2)OC1(C)C.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(-c4ccc(C(=O)NCC(O)CO)cc4)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(Br)cc23)c1F.COC(=O)c1ccc(Br)cc1.O=C(NC(O)CO)c1ccc(Br)cc1
• InChI: InChI=1S/C26H25F2N5O6S.C16H13BrF2N4O3S.C15H22BNO5.C9H10BrNO3.C8H7BrO2/c1-2-9-40(38,39)33-20-8-7-19(27)21(22(20)28)24(36)23-18-10-16(11-29-25(18)32-31-23)14-3-5-15(6-4-14)26(37)30-12-17(35)13-34;1-2-5-27(25,26)23-11-4-3-10(18)12(13(11)19)15(24)14-9-6-8(17)7-20-16(9)22-21-14;1-14(2)15(3,4)22-16(21-14)11-7-5-10(6-8-11)13(20)17-12(19)9-18;10-7-3-1-6(2-4-7)9(14)11-8(13)5-12;1-11-8(10)6-2-4-7(9)5-3-6/h3-8,10-11,17,33-35H,2,9,12-13H2,1H3,(H,30,37)(H,29,31,32);3-4,6-7,23H,2,5H2,1H3,(H,20,21,22);5-8,12,18-19H,9H2,1-4H3,(H,17,20);1-4,8,12-13H,5H2,(H,11,14);2-5H,1H3
• InChIKey: HLABTDZQHOGZAL-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 463.06 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 23
• Rotatable Bonds: 25
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1815.14
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1,2-dihydroxyethyl)benzamide;N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(2,3-dihydroxypropyl)benzamide;N-(1,2-dihydroxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;methyl 4-bromobenzoate?

The IUPAC name of 4-bromo-N-(1,2-dihydroxyethyl)benzamide;N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(2,3-dihydroxypropyl)benzamide;N-(1,2-dihydroxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;methyl 4-bromobenzoate (CID 158510734) is 4-bromo-N-(1,2-dihydroxyethyl)benzamide;N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(2,3-dihydroxypropyl)benzamide;N-(1,2-dihydroxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;methyl 4-bromobenzoate.

What is the SMILES notation for 4-bromo-N-(1,2-dihydroxyethyl)benzamide;N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(2,3-dihydroxypropyl)benzamide;N-(1,2-dihydroxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;methyl 4-bromobenzoate?

The canonical SMILES for 4-bromo-N-(1,2-dihydroxyethyl)benzamide;N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(2,3-dihydroxypropyl)benzamide;N-(1,2-dihydroxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;methyl 4-bromobenzoate is CC1(C)OB(c2ccc(C(=O)NC(O)CO)cc2)OC1(C)C.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(-c4ccc(C(=O)NCC(O)CO)cc4)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(Br)cc23)c1F.COC(=O)c1ccc(Br)cc1.O=C(NC(O)CO)c1ccc(Br)cc1.

What is the InChIKey of 4-bromo-N-(1,2-dihydroxyethyl)benzamide;N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(2,3-dihydroxypropyl)benzamide;N-(1,2-dihydroxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;methyl 4-bromobenzoate?

The InChIKey is HLABTDZQHOGZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N5O6S.C16H13BrF2N4O3S.C15H22BNO5.C9H10BrNO3.C8H7BrO2/c1-2-9-40(38,39)33-20-8-7-19(27)21(22(20)28)24(36)23-18-10-16(11-29-25(18)32-31-23)14-3-5-15(6-4-14)26(37)30-12-17(35)13-34;1-2-5-27(25,26)23-11-4-3-10(18)12(13(11)19)15(24)14-9-6-8(17)7-20-16(9)22-21-14;1-14(2)15(3,4)22-16(21-14)11-7-5-10(6-8-11)13(20)17-12(19)9-18;10-7-3-1-6(2-4-7)9(14)11-8(13)5-12;1-11-8(10)6-2-4-7(9)5-3-6/h3-8,10-11,17,33-35H,2,9,12-13H2,1H3,(H,30,37)(H,29,31,32);3-4,6-7,23H,2,5H2,1H3,(H,20,21,22);5-8,12,18-19H,9H2,1-4H3,(H,17,20);1-4,8,12-13H,5H2,(H,11,14);2-5H,1H3.

What are the key properties of 4-bromo-N-(1,2-dihydroxyethyl)benzamide;N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(2,3-dihydroxypropyl)benzamide;N-(1,2-dihydroxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;methyl 4-bromobenzoate?

4-bromo-N-(1,2-dihydroxyethyl)benzamide;N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(2,3-dihydroxypropyl)benzamide;N-(1,2-dihydroxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;methyl 4-bromobenzoate has a molecular weight of 1815.14 g/mol, XLogP of 8.50, 25 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-(1,2-dihydroxyethyl)benzamide;N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(2,3-dihydroxypropyl)benzamide;N-(1,2-dihydroxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;methyl 4-bromobenzoate is sourced from PubChem (CID 158510734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).