[(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;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] benzenesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] propane-1-sulfonate;[methyl(naphthalene-2-carbonyl)amino] methanesulfonate

C136H129N15O30S12 — CID 172985457

IUPAC[(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;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] benzenesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] propane-1-sulfonate;[methyl(naphthalene-2-carbonyl)amino] methanesulfonate
SMILESCC1(C)C2CCC1(CS(=O)(=O)O/N=C(\C#N)c1ccc(CO)cc1)C(=O)C2.CCCS(=O)(=O)ON=C1SC=C/C1=C(\C#N)c1ccccc1C.CN(OS(C)(=O)=O)C(=O)c1ccc2ccccc2c1.CS(=O)(=O)O/N=C(\C#N)c1ccc(CO)cc1.Cc1ccc(S(=O)(=O)O/N=C(\C#N)c2ccc(CO)cc2)cc1.Cc1ccc(S(=O)(=O)ON=C2SC=C/C2=C(\C#N)c2ccccc2C)cc1.Cc1ccccc1/C(C#N)=C1/C=CSC1=NOS(=O)(=O)CC12CCC(CC1=O)C2(C)C.Cc1ccccc1/C(C#N)=C1/C=CSC1=NOS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H24N2O4S2.C20H16N2O3S2.C19H22N2O5S.C19H14N2O3S2.C16H14N2O4S.C16H16N2O3S2.C13H13NO4S.C10H10N2O4S/c1-15-6-4-5-7-17(15)19(13-24)18-9-11-30-21(18)25-29-31(27,28)14-23-10-8-16(12-20(23)26)22(23,2)3;1-14-7-9-16(10-8-14)27(23,24)25-22-20-18(11-12-26-20)19(13-21)17-6-4-3-5-15(17)2;1-18(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;1-14-7-5-6-10-16(14)18(13-20)17-11-12-25-19(17)21-24-26(22,23)15-8-3-2-4-9-15;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;1-3-10-23(19,20)21-18-16-14(8-9-22-16)15(11-17)13-7-5-4-6-12(13)2;1-14(18-19(2,16)17)13(15)12-8-7-10-5-3-4-6-11(10)9-12;1-17(14,15)16-12-10(6-11)9-4-2-8(7-13)3-5-9/h4-7,9,11,16H,8,10,12,14H2,1-3H3;3-12H,1-2H3;3-6,15,22H,7-9,11-12H2,1-2H3;2-12H,1H3;2-9,19H,11H2,1H3;4-9H,3,10H2,1-2H3;3-9H,1-2H3;2-5,13H,7H2,1H3/b19-18-,25-21?;19-18-,22-20?;21-16+;18-17-,21-19?;18-16+;15-14-,18-16?;;12-10+
InChIKeyLIFUYUCESRSSGB-FZMPMERZSA-N
MW2838.41 g/mol
LogP23.46
Rot. Bonds36

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;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] benzenesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] propane-1-sulfonate;[methyl(naphthalene-2-carbonyl)amino] methanesulfonate

[(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;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] benzenesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] propane-1-sulfonate;[methyl(naphthalene-2-carbonyl)amino] methanesulfonate (PubChem CID 172985457) has the molecular formula C136H129N15O30S12 and a molecular weight of 2838.41 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;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] benzenesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] propane-1-sulfonate;[methyl(naphthalene-2-carbonyl)amino] methanesulfonate.

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;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] benzenesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] propane-1-sulfonate;[methyl(naphthalene-2-carbonyl)amino] methanesulfonate
PubChem CID172985457
Molecular FormulaC136H129N15O30S12
Molecular Weight2838.41 g/mol
Exact Mass2835.57
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;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] benzenesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] propane-1-sulfonate;[methyl(naphthalene-2-carbonyl)amino] methanesulfonate
SMILESCC1(C)C2CCC1(CS(=O)(=O)O/N=C(\C#N)c1ccc(CO)cc1)C(=O)C2.CCCS(=O)(=O)ON=C1SC=C/C1=C(\C#N)c1ccccc1C.CN(OS(C)(=O)=O)C(=O)c1ccc2ccccc2c1.CS(=O)(=O)O/N=C(\C#N)c1ccc(CO)cc1.Cc1ccc(S(=O)(=O)O/N=C(\C#N)c2ccc(CO)cc2)cc1.Cc1ccc(S(=O)(=O)ON=C2SC=C/C2=C(\C#N)c2ccccc2C)cc1.Cc1ccccc1/C(C#N)=C1/C=CSC1=NOS(=O)(=O)CC12CCC(CC1=O)C2(C)C.Cc1ccccc1/C(C#N)=C1/C=CSC1=NOS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H24N2O4S2.C20H16N2O3S2.C19H22N2O5S.C19H14N2O3S2.C16H14N2O4S.C16H16N2O3S2.C13H13NO4S.C10H10N2O4S/c1-15-6-4-5-7-17(15)19(13-24)18-9-11-30-21(18)25-29-31(27,28)14-23-10-8-16(12-20(23)26)22(23,2)3;1-14-7-9-16(10-8-14)27(23,24)25-22-20-18(11-12-26-20)19(13-21)17-6-4-3-5-15(17)2;1-18(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;1-14-7-5-6-10-16(14)18(13-20)17-11-12-25-19(17)21-24-26(22,23)15-8-3-2-4-9-15;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;1-3-10-23(19,20)21-18-16-14(8-9-22-16)15(11-17)13-7-5-4-6-12(13)2;1-14(18-19(2,16)17)13(15)12-8-7-10-5-3-4-6-11(10)9-12;1-17(14,15)16-12-10(6-11)9-4-2-8(7-13)3-5-9/h4-7,9,11,16H,8,10,12,14H2,1-3H3;3-12H,1-2H3;3-6,15,22H,7-9,11-12H2,1-2H3;2-12H,1H3;2-9,19H,11H2,1H3;4-9H,3,10H2,1-2H3;3-9H,1-2H3;2-5,13H,7H2,1H3/b19-18-,25-21?;19-18-,22-20?;21-16+;18-17-,21-19?;18-16+;15-14-,18-16?;;12-10+
InChIKeyLIFUYUCESRSSGB-FZMPMERZSA-N
XLogP23.46
TPSA715.15 Ų
H-Bond Donors3
H-Bond Acceptors48
Rotatable Bonds36
Heavy Atoms193
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002838.41
LogP ≤ 523.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(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;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] benzenesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] propane-1-sulfonate;[methyl(naphthalene-2-carbonyl)amino] methanesulfonate with MolForge

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Related Compounds

[(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
[(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] methanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;pentakis((1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate);(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate
CID 172984880
[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate
CID 122595637
[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
CID 122599444
[(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 3-cyclohexylpropane-1-sulfonate
CID 142744543
[(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (2-methyl-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 134482960
[(Z)-[cyano-(4-methylphenyl)methylidene]amino] naphthalene-2-sulfonate
CID 20662975
[benzenesulfonyl(diazo)methyl]sulfonylbenzene;2-(benzenesulfonyl)-2-diazo-1-phenylethanone;benzenesulfonylsulfonylbenzene;1-[(4-chlorophenyl)sulfonyl-diazomethyl]sulfonyl-4-methylbenzene;[(E)-[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (5,5-dimethyl-2-oxo-1-bicyclo[2.2.2]octanyl)methanesulfonate;bis([(E)-[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate);bis([(E)-[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate);1-methyl-4-(4-methylphenyl)sulfonylsulfonylbenzene
CID 172944231
[methyl-(6-propan-2-yloxynaphthalene-2-carbonyl)amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 130318783
[(Z)-[(3E)-3-[1-(2-methylphenyl)ethylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate
CID 129143918
[(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 10-methylanthracene-9-sulfonate
CID 121406108
(1,3-dioxobenzo[de]isoquinolin-2-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;bis((1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate);[2-hydroxy-3-[4-(hydroxymethyl)phenyl]-2-(4-methoxyphenyl)-3-oxopropyl] 4-methylbenzenesulfonate;[2-hydroxy-2-(4-methylsulfanylphenyl)-3-oxo-3-[4-(sulfanylmethyl)phenyl]propyl] 4-methylbenzenesulfonate;(2-hydroxy-3-oxo-2,3-diphenylpropyl) 4-methylbenzenesulfonate;methane;(2-oxo-1,2-diphenylethyl) 4-methylbenzenesulfonate
CID 158917629

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;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] benzenesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] propane-1-sulfonate;[methyl(naphthalene-2-carbonyl)amino] methanesulfonate?
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;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] benzenesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] propane-1-sulfonate;[methyl(naphthalene-2-carbonyl)amino] methanesulfonate (CID 172985457) 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;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] benzenesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] propane-1-sulfonate;[methyl(naphthalene-2-carbonyl)amino] methanesulfonate.
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;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] benzenesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] propane-1-sulfonate;[methyl(naphthalene-2-carbonyl)amino] methanesulfonate?
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;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] benzenesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] propane-1-sulfonate;[methyl(naphthalene-2-carbonyl)amino] methanesulfonate is CC1(C)C2CCC1(CS(=O)(=O)O/N=C(\C#N)c1ccc(CO)cc1)C(=O)C2.CCCS(=O)(=O)ON=C1SC=C/C1=C(\C#N)c1ccccc1C.CN(OS(C)(=O)=O)C(=O)c1ccc2ccccc2c1.CS(=O)(=O)O/N=C(\C#N)c1ccc(CO)cc1.Cc1ccc(S(=O)(=O)O/N=C(\C#N)c2ccc(CO)cc2)cc1.Cc1ccc(S(=O)(=O)ON=C2SC=C/C2=C(\C#N)c2ccccc2C)cc1.Cc1ccccc1/C(C#N)=C1/C=CSC1=NOS(=O)(=O)CC12CCC(CC1=O)C2(C)C.Cc1ccccc1/C(C#N)=C1/C=CSC1=NOS(=O)(=O)c1ccccc1.
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;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] benzenesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] propane-1-sulfonate;[methyl(naphthalene-2-carbonyl)amino] methanesulfonate?
The InChIKey is LIFUYUCESRSSGB-FZMPMERZSA-N. The full InChI is InChI=1S/C23H24N2O4S2.C20H16N2O3S2.C19H22N2O5S.C19H14N2O3S2.C16H14N2O4S.C16H16N2O3S2.C13H13NO4S.C10H10N2O4S/c1-15-6-4-5-7-17(15)19(13-24)18-9-11-30-21(18)25-29-31(27,28)14-23-10-8-16(12-20(23)26)22(23,2)3;1-14-7-9-16(10-8-14)27(23,24)25-22-20-18(11-12-26-20)19(13-21)17-6-4-3-5-15(17)2;1-18(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;1-14-7-5-6-10-16(14)18(13-20)17-11-12-25-19(17)21-24-26(22,23)15-8-3-2-4-9-15;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;1-3-10-23(19,20)21-18-16-14(8-9-22-16)15(11-17)13-7-5-4-6-12(13)2;1-14(18-19(2,16)17)13(15)12-8-7-10-5-3-4-6-11(10)9-12;1-17(14,15)16-12-10(6-11)9-4-2-8(7-13)3-5-9/h4-7,9,11,16H,8,10,12,14H2,1-3H3;3-12H,1-2H3;3-6,15,22H,7-9,11-12H2,1-2H3;2-12H,1H3;2-9,19H,11H2,1H3;4-9H,3,10H2,1-2H3;3-9H,1-2H3;2-5,13H,7H2,1H3/b19-18-,25-21?;19-18-,22-20?;21-16+;18-17-,21-19?;18-16+;15-14-,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;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] benzenesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] propane-1-sulfonate;[methyl(naphthalene-2-carbonyl)amino] methanesulfonate?
[(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;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] benzenesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] propane-1-sulfonate;[methyl(naphthalene-2-carbonyl)amino] methanesulfonate has a molecular weight of 2838.41 g/mol, XLogP of 23.46, 36 rotatable bonds, 3 hydrogen bond donors, and 48 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;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] benzenesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] propane-1-sulfonate;[methyl(naphthalene-2-carbonyl)amino] methanesulfonate is sourced from PubChem (CID 172985457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).