(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;4-bromobenzenesulfonyl chloride;1-(4-bromophenyl)sulfonyl-3-fluoroazetidine;1-[4-(7-chloro-2-ethyl-1-benzofuran-5-yl)phenyl]sulfonyl-3-fluoroazetidine;2-(7-chloro-2-ethyl-1-benzofuran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[7-chloro-5-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methanamine;dichloromethane;3-fluoroazetidine;2,2,2-trifluoroacetaldehyde;hydrochloride

C108H106BBr2Cl8F8N11O20S5 — CID 157121788

About (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;4-bromobenzenesulfonyl chloride;1-(4-bromophenyl)sulfonyl-3-fluoroazetidine;1-[4-(7-chloro-2-ethyl-1-benzofuran-5-yl)phenyl]sulfonyl-3-fluoroazetidine;2-(7-chloro-2-ethyl-1-benzofuran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[7-chloro-5-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methanamine;dichloromethane;3-fluoroazetidine;2,2,2-trifluoroacetaldehyde;hydrochloride

(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;4-bromobenzenesulfonyl chloride;1-(4-bromophenyl)sulfonyl-3-fluoroazetidine;1-[4-(7-chloro-2-ethyl-1-benzofuran-5-yl)phenyl]sulfonyl-3-fluoroazetidine;2-(7-chloro-2-ethyl-1-benzofuran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[7-chloro-5-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methanamine;dichloromethane;3-fluoroazetidine;2,2,2-trifluoroacetaldehyde;hydrochloride (PubChem CID 157121788) has the molecular formula C108H106BBr2Cl8F8N11O20S5 and a molecular weight of 2644.66 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;4-bromobenzenesulfonyl chloride;1-(4-bromophenyl)sulfonyl-3-fluoroazetidine;1-[4-(7-chloro-2-ethyl-1-benzofuran-5-yl)phenyl]sulfonyl-3-fluoroazetidine;2-(7-chloro-2-ethyl-1-benzofuran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[7-chloro-5-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methanamine;dichloromethane;3-fluoroazetidine;2,2,2-trifluoroacetaldehyde;hydrochloride.

Molecular Properties

• Compound Name: (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;4-bromobenzenesulfonyl chloride;1-(4-bromophenyl)sulfonyl-3-fluoroazetidine;1-[4-(7-chloro-2-ethyl-1-benzofuran-5-yl)phenyl]sulfonyl-3-fluoroazetidine;2-(7-chloro-2-ethyl-1-benzofuran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[7-chloro-5-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methanamine;dichloromethane;3-fluoroazetidine;2,2,2-trifluoroacetaldehyde;hydrochloride
• PubChem CID: 157121788
• Molecular Formula: C108H106BBr2Cl8F8N11O20S5
• Molecular Weight: 2644.66 g/mol
• Exact Mass: 2637.21
• IUPAC Name: (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;4-bromobenzenesulfonyl chloride;1-(4-bromophenyl)sulfonyl-3-fluoroazetidine;1-[4-(7-chloro-2-ethyl-1-benzofuran-5-yl)phenyl]sulfonyl-3-fluoroazetidine;2-(7-chloro-2-ethyl-1-benzofuran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[7-chloro-5-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methanamine;dichloromethane;3-fluoroazetidine;2,2,2-trifluoroacetaldehyde;hydrochloride
• SMILES: CCc1cc2cc(-c3ccc(S(=O)(=O)N4CC(F)C4)cc3)cc(Cl)c2o1.CCc1cc2cc(B3OC(C)(C)C(C)(C)O3)cc(Cl)c2o1.Cl.ClCCl.FC1CNC1.NCc1cc2cc(-c3ccc(S(=O)(=O)N4CC(F)C4)cc3)cc(Cl)c2o1.Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(S(=O)(=O)N5CC(F)C5)cc4)cc(Cl)c3o2)cn1.Nc1ccc(/C=C/C(=O)O)cn1.O=CC(F)(F)F.O=S(=O)(Cl)c1ccc(Br)cc1.O=S(=O)(c1ccc(Br)cc1)N1CC(F)C1
• InChI: InChI=1S/C26H22ClFN4O4S.C19H17ClFNO3S.C18H16ClFN2O3S.C16H20BClO3.C9H9BrFNO2S.C8H8N2O2.C6H4BrClO2S.C3H6FN.C2HF3O.CH2Cl2.ClH/c27-23-11-18(17-3-5-22(6-4-17)37(34,35)32-14-20(28)15-32)9-19-10-21(36-26(19)23)13-31-25(33)8-2-16-1-7-24(29)30-12-16;1-2-16-8-14-7-13(9-18(20)19(14)25-16)12-3-5-17(6-4-12)26(23,24)22-10-15(21)11-22;19-17-7-12(5-13-6-15(8-21)25-18(13)17)11-1-3-16(4-2-11)26(23,24)22-9-14(20)10-22;1-6-12-8-10-7-11(9-13(18)14(10)19-12)17-20-15(2,3)16(4,5)21-17;10-7-1-3-9(4-2-7)15(13,14)12-5-8(11)6-12;9-7-3-1-6(5-10-7)2-4-8(11)12;7-5-1-3-6(4-2-5)11(8,9)10;4-3-1-5-2-3;3-2(4,5)1-6;2-1-3;/h1-12,20H,13-15H2,(H2,29,30)(H,31,33);3-9,15H,2,10-11H2,1H3;1-7,14H,8-10,21H2;7-9H,6H2,1-5H3;1-4,8H,5-6H2;1-5H,(H2,9,10)(H,11,12);1-4H;3,5H,1-2H2;1H;1H2;1H/b8-2+;;;;;4-2+
• InChIKey: ISWOAPQJQIEJED-MXFXVYGLSA-N
• XLogP: 24.01
• TPSA: 454.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 22
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2644.66
LogP ≤ 5	24.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;4-bromobenzenesulfonyl chloride;1-(4-bromophenyl)sulfonyl-3-fluoroazetidine;1-[4-(7-chloro-2-ethyl-1-benzofuran-5-yl)phenyl]sulfonyl-3-fluoroazetidine;2-(7-chloro-2-ethyl-1-benzofuran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[7-chloro-5-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methanamine;dichloromethane;3-fluoroazetidine;2,2,2-trifluoroacetaldehyde;hydrochloride?

The IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;4-bromobenzenesulfonyl chloride;1-(4-bromophenyl)sulfonyl-3-fluoroazetidine;1-[4-(7-chloro-2-ethyl-1-benzofuran-5-yl)phenyl]sulfonyl-3-fluoroazetidine;2-(7-chloro-2-ethyl-1-benzofuran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[7-chloro-5-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methanamine;dichloromethane;3-fluoroazetidine;2,2,2-trifluoroacetaldehyde;hydrochloride (CID 157121788) is (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;4-bromobenzenesulfonyl chloride;1-(4-bromophenyl)sulfonyl-3-fluoroazetidine;1-[4-(7-chloro-2-ethyl-1-benzofuran-5-yl)phenyl]sulfonyl-3-fluoroazetidine;2-(7-chloro-2-ethyl-1-benzofuran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[7-chloro-5-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methanamine;dichloromethane;3-fluoroazetidine;2,2,2-trifluoroacetaldehyde;hydrochloride.

What is the SMILES notation for (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;4-bromobenzenesulfonyl chloride;1-(4-bromophenyl)sulfonyl-3-fluoroazetidine;1-[4-(7-chloro-2-ethyl-1-benzofuran-5-yl)phenyl]sulfonyl-3-fluoroazetidine;2-(7-chloro-2-ethyl-1-benzofuran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[7-chloro-5-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methanamine;dichloromethane;3-fluoroazetidine;2,2,2-trifluoroacetaldehyde;hydrochloride?

The canonical SMILES for (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;4-bromobenzenesulfonyl chloride;1-(4-bromophenyl)sulfonyl-3-fluoroazetidine;1-[4-(7-chloro-2-ethyl-1-benzofuran-5-yl)phenyl]sulfonyl-3-fluoroazetidine;2-(7-chloro-2-ethyl-1-benzofuran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[7-chloro-5-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methanamine;dichloromethane;3-fluoroazetidine;2,2,2-trifluoroacetaldehyde;hydrochloride is CCc1cc2cc(-c3ccc(S(=O)(=O)N4CC(F)C4)cc3)cc(Cl)c2o1.CCc1cc2cc(B3OC(C)(C)C(C)(C)O3)cc(Cl)c2o1.Cl.ClCCl.FC1CNC1.NCc1cc2cc(-c3ccc(S(=O)(=O)N4CC(F)C4)cc3)cc(Cl)c2o1.Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(S(=O)(=O)N5CC(F)C5)cc4)cc(Cl)c3o2)cn1.Nc1ccc(/C=C/C(=O)O)cn1.O=CC(F)(F)F.O=S(=O)(Cl)c1ccc(Br)cc1.O=S(=O)(c1ccc(Br)cc1)N1CC(F)C1.

What is the InChIKey of (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;4-bromobenzenesulfonyl chloride;1-(4-bromophenyl)sulfonyl-3-fluoroazetidine;1-[4-(7-chloro-2-ethyl-1-benzofuran-5-yl)phenyl]sulfonyl-3-fluoroazetidine;2-(7-chloro-2-ethyl-1-benzofuran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[7-chloro-5-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methanamine;dichloromethane;3-fluoroazetidine;2,2,2-trifluoroacetaldehyde;hydrochloride?

The InChIKey is ISWOAPQJQIEJED-MXFXVYGLSA-N. The full InChI is InChI=1S/C26H22ClFN4O4S.C19H17ClFNO3S.C18H16ClFN2O3S.C16H20BClO3.C9H9BrFNO2S.C8H8N2O2.C6H4BrClO2S.C3H6FN.C2HF3O.CH2Cl2.ClH/c27-23-11-18(17-3-5-22(6-4-17)37(34,35)32-14-20(28)15-32)9-19-10-21(36-26(19)23)13-31-25(33)8-2-16-1-7-24(29)30-12-16;1-2-16-8-14-7-13(9-18(20)19(14)25-16)12-3-5-17(6-4-12)26(23,24)22-10-15(21)11-22;19-17-7-12(5-13-6-15(8-21)25-18(13)17)11-1-3-16(4-2-11)26(23,24)22-9-14(20)10-22;1-6-12-8-10-7-11(9-13(18)14(10)19-12)17-20-15(2,3)16(4,5)21-17;10-7-1-3-9(4-2-7)15(13,14)12-5-8(11)6-12;9-7-3-1-6(5-10-7)2-4-8(11)12;7-5-1-3-6(4-2-5)11(8,9)10;4-3-1-5-2-3;3-2(4,5)1-6;2-1-3;/h1-12,20H,13-15H2,(H2,29,30)(H,31,33);3-9,15H,2,10-11H2,1H3;1-7,14H,8-10,21H2;7-9H,6H2,1-5H3;1-4,8H,5-6H2;1-5H,(H2,9,10)(H,11,12);1-4H;3,5H,1-2H2;1H;1H2;1H/b8-2+;;;;;4-2+;;;;;.

What are the key properties of (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;4-bromobenzenesulfonyl chloride;1-(4-bromophenyl)sulfonyl-3-fluoroazetidine;1-[4-(7-chloro-2-ethyl-1-benzofuran-5-yl)phenyl]sulfonyl-3-fluoroazetidine;2-(7-chloro-2-ethyl-1-benzofuran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[7-chloro-5-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methanamine;dichloromethane;3-fluoroazetidine;2,2,2-trifluoroacetaldehyde;hydrochloride?

(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;4-bromobenzenesulfonyl chloride;1-(4-bromophenyl)sulfonyl-3-fluoroazetidine;1-[4-(7-chloro-2-ethyl-1-benzofuran-5-yl)phenyl]sulfonyl-3-fluoroazetidine;2-(7-chloro-2-ethyl-1-benzofuran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[7-chloro-5-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methanamine;dichloromethane;3-fluoroazetidine;2,2,2-trifluoroacetaldehyde;hydrochloride has a molecular weight of 2644.66 g/mol, XLogP of 24.01, 22 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;4-bromobenzenesulfonyl chloride;1-(4-bromophenyl)sulfonyl-3-fluoroazetidine;1-[4-(7-chloro-2-ethyl-1-benzofuran-5-yl)phenyl]sulfonyl-3-fluoroazetidine;2-(7-chloro-2-ethyl-1-benzofuran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[7-chloro-5-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methanamine;dichloromethane;3-fluoroazetidine;2,2,2-trifluoroacetaldehyde;hydrochloride is sourced from PubChem (CID 157121788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).