[(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;[(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] methanesulfonate;[(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) butane-1-sulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) ethanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) propane-1-sulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate

C135H113F3N12O43S9 — CID 172960380

About [(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;[(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] methanesulfonate;[(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) butane-1-sulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) ethanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) propane-1-sulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate

[(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;[(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] methanesulfonate;[(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) butane-1-sulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) ethanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) propane-1-sulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate (PubChem CID 172960380) has the molecular formula C135H113F3N12O43S9 and a molecular weight of 2937.03 g/mol. Its IUPAC name is [(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;[(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] methanesulfonate;[(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) butane-1-sulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) ethanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) propane-1-sulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;[(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] methanesulfonate;[(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) butane-1-sulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) ethanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) propane-1-sulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
• PubChem CID: 172960380
• Molecular Formula: C135H113F3N12O43S9
• Molecular Weight: 2937.03 g/mol
• Exact Mass: 2934.45
• IUPAC Name: [(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;[(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] methanesulfonate;[(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) butane-1-sulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) ethanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) propane-1-sulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
• SMILES: CC1(C)C2CCC1(CS(=O)(=O)O/N=C(\C#N)c1ccc(CO)cc1)C(=O)C2.CCCCS(=O)(=O)ON1C(=O)c2cccc3cccc(c23)C1=O.CCCS(=O)(=O)ON1C(=O)c2cccc3cccc(c23)C1=O.CCS(=O)(=O)ON1C(=O)c2cccc3cccc(c23)C1=O.CS(=O)(=O)O/N=C(\C#N)c1ccc(CO)cc1.CS(=O)(=O)ON1C(=O)c2cccc3cccc(c23)C1=O.Cc1ccc(S(=O)(=O)O/N=C(\C#N)c2ccc(CO)cc2)cc1.Cc1ccc(S(=O)(=O)ON2C(=O)c3cccc4cccc(c34)C2=O)cc1.O=C1c2cccc3cccc(c23)C(=O)N1OS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C19H22N2O5S.C19H13NO5S.C16H14N2O4S.C16H15NO5S.C15H13NO5S.C14H11NO5S.C13H6F3NO5S.C13H9NO5S.C10H10N2O4S/c1-18(2)15-7-8-19(18,17(23)9-15)12-27(24,25)26-21-16(10-20)14-5-3-13(11-22)4-6-14;1-12-8-10-14(11-9-12)26(23,24)25-20-18(21)15-6-2-4-13-5-3-7-16(17(13)15)19(20)22;1-12-2-8-15(9-3-12)23(20,21)22-18-16(10-17)14-6-4-13(11-19)5-7-14;1-2-3-10-23(20,21)22-17-15(18)12-8-4-6-11-7-5-9-13(14(11)12)16(17)19;1-2-9-22(19,20)21-16-14(17)11-7-3-5-10-6-4-8-12(13(10)11)15(16)18;1-2-21(18,19)20-15-13(16)10-7-3-5-9-6-4-8-11(12(9)10)14(15)17;14-13(15,16)23(20,21)22-17-11(18)8-5-1-3-7-4-2-6-9(10(7)8)12(17)19;1-20(17,18)19-14-12(15)9-6-2-4-8-5-3-7-10(11(8)9)13(14)16;1-17(14,15)16-12-10(6-11)9-4-2-8(7-13)3-5-9/h3-6,15,22H,7-9,11-12H2,1-2H3;2-11H,1H3;2-9,19H,11H2,1H3;4-9H,2-3,10H2,1H3;3-8H,2,9H2,1H3;3-8H,2H2,1H3;1-6H;2-7H,1H3;2-5,13H,7H2,1H3/b21-16+;;18-16+;;;;;;12-10+
• InChIKey: ADTQCRLLKSEFRT-VMVHNUAYSA-N
• XLogP: 17.58
• TPSA: 800.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 49
• Rotatable Bonds: 34
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2937.03
LogP ≤ 5	17.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;[(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] methanesulfonate;[(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) butane-1-sulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) ethanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) propane-1-sulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?

The IUPAC name of [(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;[(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] methanesulfonate;[(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) butane-1-sulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) ethanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) propane-1-sulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate (CID 172960380) is [(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;[(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] methanesulfonate;[(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) butane-1-sulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) ethanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) propane-1-sulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate.

What is the SMILES notation for [(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;[(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] methanesulfonate;[(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) butane-1-sulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) ethanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) propane-1-sulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?

The canonical SMILES for [(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;[(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] methanesulfonate;[(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) butane-1-sulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) ethanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) propane-1-sulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate is CC1(C)C2CCC1(CS(=O)(=O)O/N=C(\C#N)c1ccc(CO)cc1)C(=O)C2.CCCCS(=O)(=O)ON1C(=O)c2cccc3cccc(c23)C1=O.CCCS(=O)(=O)ON1C(=O)c2cccc3cccc(c23)C1=O.CCS(=O)(=O)ON1C(=O)c2cccc3cccc(c23)C1=O.CS(=O)(=O)O/N=C(\C#N)c1ccc(CO)cc1.CS(=O)(=O)ON1C(=O)c2cccc3cccc(c23)C1=O.Cc1ccc(S(=O)(=O)O/N=C(\C#N)c2ccc(CO)cc2)cc1.Cc1ccc(S(=O)(=O)ON2C(=O)c3cccc4cccc(c34)C2=O)cc1.O=C1c2cccc3cccc(c23)C(=O)N1OS(=O)(=O)C(F)(F)F.

What is the InChIKey of [(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;[(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] methanesulfonate;[(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) butane-1-sulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) ethanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) propane-1-sulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?

The InChIKey is ADTQCRLLKSEFRT-VMVHNUAYSA-N. The full InChI is InChI=1S/C19H22N2O5S.C19H13NO5S.C16H14N2O4S.C16H15NO5S.C15H13NO5S.C14H11NO5S.C13H6F3NO5S.C13H9NO5S.C10H10N2O4S/c1-18(2)15-7-8-19(18,17(23)9-15)12-27(24,25)26-21-16(10-20)14-5-3-13(11-22)4-6-14;1-12-8-10-14(11-9-12)26(23,24)25-20-18(21)15-6-2-4-13-5-3-7-16(17(13)15)19(20)22;1-12-2-8-15(9-3-12)23(20,21)22-18-16(10-17)14-6-4-13(11-19)5-7-14;1-2-3-10-23(20,21)22-17-15(18)12-8-4-6-11-7-5-9-13(14(11)12)16(17)19;1-2-9-22(19,20)21-16-14(17)11-7-3-5-10-6-4-8-12(13(10)11)15(16)18;1-2-21(18,19)20-15-13(16)10-7-3-5-9-6-4-8-11(12(9)10)14(15)17;14-13(15,16)23(20,21)22-17-11(18)8-5-1-3-7-4-2-6-9(10(7)8)12(17)19;1-20(17,18)19-14-12(15)9-6-2-4-8-5-3-7-10(11(8)9)13(14)16;1-17(14,15)16-12-10(6-11)9-4-2-8(7-13)3-5-9/h3-6,15,22H,7-9,11-12H2,1-2H3;2-11H,1H3;2-9,19H,11H2,1H3;4-9H,2-3,10H2,1H3;3-8H,2,9H2,1H3;3-8H,2H2,1H3;1-6H;2-7H,1H3;2-5,13H,7H2,1H3/b21-16+;;18-16+;;;;;;12-10+.

What are the key properties of [(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;[(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] methanesulfonate;[(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) butane-1-sulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) ethanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) propane-1-sulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?

[(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;[(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] methanesulfonate;[(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) butane-1-sulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) ethanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) propane-1-sulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate has a molecular weight of 2937.03 g/mol, XLogP of 17.58, 34 rotatable bonds, 3 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;[(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] methanesulfonate;[(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) butane-1-sulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) ethanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) propane-1-sulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 172960380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).