(E)-but-2-enedioic acid;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-fluorobenzenesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide;(E)-N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-phenylethenesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-1-phenylmethanesulfonamide;tetrahydrochloride

C119H123Br10Cl4FN10O19S5 — CID 160667589

About (E)-but-2-enedioic acid;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-fluorobenzenesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide;(E)-N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-phenylethenesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-1-phenylmethanesulfonamide;tetrahydrochloride

(E)-but-2-enedioic acid;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-fluorobenzenesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide;(E)-N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-phenylethenesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-1-phenylmethanesulfonamide;tetrahydrochloride (PubChem CID 160667589) has the molecular formula C119H123Br10Cl4FN10O19S5 and a molecular weight of 3117.53 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-fluorobenzenesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide;(E)-N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-phenylethenesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-1-phenylmethanesulfonamide;tetrahydrochloride.

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-fluorobenzenesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide;(E)-N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-phenylethenesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-1-phenylmethanesulfonamide;tetrahydrochloride
• PubChem CID: 160667589
• Molecular Formula: C119H123Br10Cl4FN10O19S5
• Molecular Weight: 3117.53 g/mol
• Exact Mass: 3103.81
• IUPAC Name: (E)-but-2-enedioic acid;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-fluorobenzenesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide;(E)-N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-phenylethenesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-1-phenylmethanesulfonamide;tetrahydrochloride
• SMILES: Cc1c(Br)cc(CC2NCCc3cc(O)c(NS(=O)(=O)/C=C/c4ccccc4)cc32)cc1Br.Cc1c(Br)cc(CC2NCCc3cc(O)c(NS(=O)(=O)Cc4ccccc4)cc32)cc1Br.Cc1c(Br)cc(CC2NCCc3cc(O)c(NS(=O)(=O)c4ccc(F)cc4)cc32)cc1Br.Cc1c(Br)cc(CC2c3cc(NS(C)(=O)=O)c(O)cc3CCN2C)cc1Br.Cc1ccc(S(=O)(=O)Nc2cc3c(cc2O)CCNC3Cc2cc(Br)c(C)c(Br)c2)cc1.Cl.Cl.Cl.Cl.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C25H24Br2N2O3S.2C24H24Br2N2O3S.C23H21Br2FN2O3S.C19H22Br2N2O3S.C4H4O4.4ClH/c1-16-21(26)11-18(12-22(16)27)13-23-20-15-24(25(30)14-19(20)7-9-28-23)29-33(31,32)10-8-17-5-3-2-4-6-17;1-14-3-5-18(6-4-14)32(30,31)28-23-13-19-17(12-24(23)29)7-8-27-22(19)11-16-9-20(25)15(2)21(26)10-16;1-15-20(25)9-17(10-21(15)26)11-22-19-13-23(24(29)12-18(19)7-8-27-22)28-32(30,31)14-16-5-3-2-4-6-16;1-13-19(24)8-14(9-20(13)25)10-21-18-12-22(23(29)11-15(18)6-7-27-21)28-32(30,31)17-4-2-16(26)3-5-17;1-11-15(20)6-12(7-16(11)21)8-18-14-10-17(22-27(3,25)26)19(24)9-13(14)4-5-23(18)2;5-3(6)1-2-4(7)8;;;;/h2-6,8,10-12,14-15,23,28-30H,7,9,13H2,1H3;3-6,9-10,12-13,22,27-29H,7-8,11H2,1-2H3;2-6,9-10,12-13,22,27-29H,7-8,11,14H2,1H3;2-5,8-9,11-12,21,27-29H,6-7,10H2,1H3;6-7,9-10,18,22,24H,4-5,8H2,1-3H3;1-2H,(H,5,6)(H,7,8);4*1H/b10-8+;;;;;2-1+
• InChIKey: DLDZHPMTUIJONF-ZENPJXJFSA-N
• XLogP: 28.79
• TPSA: 457.96 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 22
• Rotatable Bonds: 28
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3117.53
LogP ≤ 5	28.79
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-fluorobenzenesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide;(E)-N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-phenylethenesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-1-phenylmethanesulfonamide;tetrahydrochloride?

The IUPAC name of (E)-but-2-enedioic acid;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-fluorobenzenesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide;(E)-N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-phenylethenesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-1-phenylmethanesulfonamide;tetrahydrochloride (CID 160667589) is (E)-but-2-enedioic acid;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-fluorobenzenesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide;(E)-N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-phenylethenesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-1-phenylmethanesulfonamide;tetrahydrochloride.

What is the SMILES notation for (E)-but-2-enedioic acid;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-fluorobenzenesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide;(E)-N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-phenylethenesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-1-phenylmethanesulfonamide;tetrahydrochloride?

The canonical SMILES for (E)-but-2-enedioic acid;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-fluorobenzenesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide;(E)-N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-phenylethenesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-1-phenylmethanesulfonamide;tetrahydrochloride is Cc1c(Br)cc(CC2NCCc3cc(O)c(NS(=O)(=O)/C=C/c4ccccc4)cc32)cc1Br.Cc1c(Br)cc(CC2NCCc3cc(O)c(NS(=O)(=O)Cc4ccccc4)cc32)cc1Br.Cc1c(Br)cc(CC2NCCc3cc(O)c(NS(=O)(=O)c4ccc(F)cc4)cc32)cc1Br.Cc1c(Br)cc(CC2c3cc(NS(C)(=O)=O)c(O)cc3CCN2C)cc1Br.Cc1ccc(S(=O)(=O)Nc2cc3c(cc2O)CCNC3Cc2cc(Br)c(C)c(Br)c2)cc1.Cl.Cl.Cl.Cl.O=C(O)/C=C/C(=O)O.

What is the InChIKey of (E)-but-2-enedioic acid;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-fluorobenzenesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide;(E)-N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-phenylethenesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-1-phenylmethanesulfonamide;tetrahydrochloride?

The InChIKey is DLDZHPMTUIJONF-ZENPJXJFSA-N. The full InChI is InChI=1S/C25H24Br2N2O3S.2C24H24Br2N2O3S.C23H21Br2FN2O3S.C19H22Br2N2O3S.C4H4O4.4ClH/c1-16-21(26)11-18(12-22(16)27)13-23-20-15-24(25(30)14-19(20)7-9-28-23)29-33(31,32)10-8-17-5-3-2-4-6-17;1-14-3-5-18(6-4-14)32(30,31)28-23-13-19-17(12-24(23)29)7-8-27-22(19)11-16-9-20(25)15(2)21(26)10-16;1-15-20(25)9-17(10-21(15)26)11-22-19-13-23(24(29)12-18(19)7-8-27-22)28-32(30,31)14-16-5-3-2-4-6-16;1-13-19(24)8-14(9-20(13)25)10-21-18-12-22(23(29)11-15(18)6-7-27-21)28-32(30,31)17-4-2-16(26)3-5-17;1-11-15(20)6-12(7-16(11)21)8-18-14-10-17(22-27(3,25)26)19(24)9-13(14)4-5-23(18)2;5-3(6)1-2-4(7)8;;;;/h2-6,8,10-12,14-15,23,28-30H,7,9,13H2,1H3;3-6,9-10,12-13,22,27-29H,7-8,11H2,1-2H3;2-6,9-10,12-13,22,27-29H,7-8,11,14H2,1H3;2-5,8-9,11-12,21,27-29H,6-7,10H2,1H3;6-7,9-10,18,22,24H,4-5,8H2,1-3H3;1-2H,(H,5,6)(H,7,8);4*1H/b10-8+;;;;;2-1+;;;;.

What are the key properties of (E)-but-2-enedioic acid;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-fluorobenzenesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide;(E)-N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-phenylethenesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-1-phenylmethanesulfonamide;tetrahydrochloride?

(E)-but-2-enedioic acid;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-fluorobenzenesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide;(E)-N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-phenylethenesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-1-phenylmethanesulfonamide;tetrahydrochloride has a molecular weight of 3117.53 g/mol, XLogP of 28.79, 28 rotatable bonds, 16 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-fluorobenzenesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide;(E)-N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-phenylethenesulfonamide;N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-1-phenylmethanesulfonamide;tetrahydrochloride is sourced from PubChem (CID 160667589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).