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

C68H66BBr3ClF4N11O19S6 — CID 160589640

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

4-bromobenzenesulfonyl chloride;N-(4-bromophenyl)sulfonylacetamide;N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;N-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]sulfonylacetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylacetamide (PubChem CID 160589640) has the molecular formula C68H66BBr3ClF4N11O19S6 and a molecular weight of 1895.70 g/mol. Its IUPAC name is 4-bromobenzenesulfonyl chloride;N-(4-bromophenyl)sulfonylacetamide;N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;N-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]sulfonylacetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylacetamide.

Molecular Properties

• Compound Name: 4-bromobenzenesulfonyl chloride;N-(4-bromophenyl)sulfonylacetamide;N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;N-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]sulfonylacetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylacetamide
• PubChem CID: 160589640
• Molecular Formula: C68H66BBr3ClF4N11O19S6
• Molecular Weight: 1895.70 g/mol
• Exact Mass: 1891.01
• IUPAC Name: 4-bromobenzenesulfonyl chloride;N-(4-bromophenyl)sulfonylacetamide;N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;N-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]sulfonylacetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylacetamide
• SMILES: CC(=O)NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CC(=O)NS(=O)(=O)c1ccc(Br)cc1.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(-c4ccc(S(=O)(=O)NC(C)=O)cc4)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(Br)cc23)c1F.O=S(=O)(Cl)c1ccc(Br)cc1
• InChI: InChI=1S/C24H21F2N5O6S2.C16H13BrF2N4O3S.C14H20BNO5S.C8H8BrNO3S.C6H4BrClO2S/c1-3-10-38(34,35)31-19-9-8-18(25)20(21(19)26)23(33)22-17-11-15(12-27-24(17)29-28-22)14-4-6-16(7-5-14)39(36,37)30-13(2)32;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;1-10(17)16-22(18,19)12-8-6-11(7-9-12)15-20-13(2,3)14(4,5)21-15;1-6(11)10-14(12,13)8-4-2-7(9)3-5-8;7-5-1-3-6(4-2-5)11(8,9)10/h4-9,11-12,31H,3,10H2,1-2H3,(H,30,32)(H,27,28,29);3-4,6-7,23H,2,5H2,1H3,(H,20,21,22);6-9H,1-5H3,(H,16,17);2-5H,1H3,(H,10,11);1-4H
• InChIKey: RCVLJHBNSRAWDW-UHFFFAOYSA-N
• XLogP: 10.95
• TPSA: 451.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 21
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1895.70
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-bromobenzenesulfonyl chloride;N-(4-bromophenyl)sulfonylacetamide;N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;N-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]sulfonylacetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylacetamide (CID 160589640) is 4-bromobenzenesulfonyl chloride;N-(4-bromophenyl)sulfonylacetamide;N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;N-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]sulfonylacetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylacetamide.

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

The canonical SMILES for 4-bromobenzenesulfonyl chloride;N-(4-bromophenyl)sulfonylacetamide;N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;N-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]sulfonylacetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylacetamide is CC(=O)NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CC(=O)NS(=O)(=O)c1ccc(Br)cc1.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(-c4ccc(S(=O)(=O)NC(C)=O)cc4)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(Br)cc23)c1F.O=S(=O)(Cl)c1ccc(Br)cc1.

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

The InChIKey is RCVLJHBNSRAWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N5O6S2.C16H13BrF2N4O3S.C14H20BNO5S.C8H8BrNO3S.C6H4BrClO2S/c1-3-10-38(34,35)31-19-9-8-18(25)20(21(19)26)23(33)22-17-11-15(12-27-24(17)29-28-22)14-4-6-16(7-5-14)39(36,37)30-13(2)32;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;1-10(17)16-22(18,19)12-8-6-11(7-9-12)15-20-13(2,3)14(4,5)21-15;1-6(11)10-14(12,13)8-4-2-7(9)3-5-8;7-5-1-3-6(4-2-5)11(8,9)10/h4-9,11-12,31H,3,10H2,1-2H3,(H,30,32)(H,27,28,29);3-4,6-7,23H,2,5H2,1H3,(H,20,21,22);6-9H,1-5H3,(H,16,17);2-5H,1H3,(H,10,11);1-4H.

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

4-bromobenzenesulfonyl chloride;N-(4-bromophenyl)sulfonylacetamide;N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;N-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]sulfonylacetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylacetamide has a molecular weight of 1895.70 g/mol, XLogP of 10.95, 21 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromobenzenesulfonyl chloride;N-(4-bromophenyl)sulfonylacetamide;N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;N-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]sulfonylacetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylacetamide is sourced from PubChem (CID 160589640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).