4-[(E)-benzylideneamino]oxysulfonylbenzoic acid;[(Z)-[cyano(phenyl)methylidene]amino] benzenesulfonate;[(E)-1-(4-methoxyphenyl)ethylideneamino] benzenesulfinate;[(E)-(2-methyl-1-phenylpropylidene)amino] 4-bromobenzenesulfonate;[(Z)-(2-oxo-1-phenylpropylidene)amino] benzenesulfonate

C74H65BrN6O18S5 — CID 172929588

IUPAC4-[(E)-benzylideneamino]oxysulfonylbenzoic acid;[(Z)-[cyano(phenyl)methylidene]amino] benzenesulfonate;[(E)-1-(4-methoxyphenyl)ethylideneamino] benzenesulfinate;[(E)-(2-methyl-1-phenylpropylidene)amino] 4-bromobenzenesulfonate;[(Z)-(2-oxo-1-phenylpropylidene)amino] benzenesulfonate
SMILESCC(=O)/C(=N\OS(=O)(=O)c1ccccc1)c1ccccc1.CC(C)/C(=N\OS(=O)(=O)c1ccc(Br)cc1)c1ccccc1.COc1ccc(/C(C)=N/OS(=O)c2ccccc2)cc1.N#C/C(=N\OS(=O)(=O)c1ccccc1)c1ccccc1.O=C(O)c1ccc(S(=O)(=O)O/N=C/c2ccccc2)cc1
InChIInChI=1S/C16H16BrNO3S.C15H13NO4S.C15H15NO3S.C14H10N2O3S.C14H11NO5S/c1-12(2)16(13-6-4-3-5-7-13)18-21-22(19,20)15-10-8-14(17)9-11-15;1-12(17)15(13-8-4-2-5-9-13)16-20-21(18,19)14-10-6-3-7-11-14;1-12(13-8-10-14(18-2)11-9-13)16-19-20(17)15-6-4-3-5-7-15;15-11-14(12-7-3-1-4-8-12)16-19-20(17,18)13-9-5-2-6-10-13;16-14(17)12-6-8-13(9-7-12)21(18,19)20-15-10-11-4-2-1-3-5-11/h3-12H,1-2H3;2-11H,1H3;3-11H,1-2H3;1-10H;1-10H,(H,16,17)/b18-16+;16-15+;16-12+;16-14+;15-10+
InChIKeyCKNXKUSLLGYPPM-XDCUADAXSA-N
MW1566.60 g/mol
LogP14.20
Rot. Bonds24

About 4-[(E)-benzylideneamino]oxysulfonylbenzoic acid;[(Z)-[cyano(phenyl)methylidene]amino] benzenesulfonate;[(E)-1-(4-methoxyphenyl)ethylideneamino] benzenesulfinate;[(E)-(2-methyl-1-phenylpropylidene)amino] 4-bromobenzenesulfonate;[(Z)-(2-oxo-1-phenylpropylidene)amino] benzenesulfonate

4-[(E)-benzylideneamino]oxysulfonylbenzoic acid;[(Z)-[cyano(phenyl)methylidene]amino] benzenesulfonate;[(E)-1-(4-methoxyphenyl)ethylideneamino] benzenesulfinate;[(E)-(2-methyl-1-phenylpropylidene)amino] 4-bromobenzenesulfonate;[(Z)-(2-oxo-1-phenylpropylidene)amino] benzenesulfonate (PubChem CID 172929588) has the molecular formula C74H65BrN6O18S5 and a molecular weight of 1566.60 g/mol. Its IUPAC name is 4-[(E)-benzylideneamino]oxysulfonylbenzoic acid;[(Z)-[cyano(phenyl)methylidene]amino] benzenesulfonate;[(E)-1-(4-methoxyphenyl)ethylideneamino] benzenesulfinate;[(E)-(2-methyl-1-phenylpropylidene)amino] 4-bromobenzenesulfonate;[(Z)-(2-oxo-1-phenylpropylidene)amino] benzenesulfonate.

Molecular Properties

Compound Name4-[(E)-benzylideneamino]oxysulfonylbenzoic acid;[(Z)-[cyano(phenyl)methylidene]amino] benzenesulfonate;[(E)-1-(4-methoxyphenyl)ethylideneamino] benzenesulfinate;[(E)-(2-methyl-1-phenylpropylidene)amino] 4-bromobenzenesulfonate;[(Z)-(2-oxo-1-phenylpropylidene)amino] benzenesulfonate
PubChem CID172929588
Molecular FormulaC74H65BrN6O18S5
Molecular Weight1566.60 g/mol
Exact Mass1564.21
IUPAC Name4-[(E)-benzylideneamino]oxysulfonylbenzoic acid;[(Z)-[cyano(phenyl)methylidene]amino] benzenesulfonate;[(E)-1-(4-methoxyphenyl)ethylideneamino] benzenesulfinate;[(E)-(2-methyl-1-phenylpropylidene)amino] 4-bromobenzenesulfonate;[(Z)-(2-oxo-1-phenylpropylidene)amino] benzenesulfonate
SMILESCC(=O)/C(=N\OS(=O)(=O)c1ccccc1)c1ccccc1.CC(C)/C(=N\OS(=O)(=O)c1ccc(Br)cc1)c1ccccc1.COc1ccc(/C(C)=N/OS(=O)c2ccccc2)cc1.N#C/C(=N\OS(=O)(=O)c1ccccc1)c1ccccc1.O=C(O)c1ccc(S(=O)(=O)O/N=C/c2ccccc2)cc1
InChIInChI=1S/C16H16BrNO3S.C15H13NO4S.C15H15NO3S.C14H10N2O3S.C14H11NO5S/c1-12(2)16(13-6-4-3-5-7-13)18-21-22(19,20)15-10-8-14(17)9-11-15;1-12(17)15(13-8-4-2-5-9-13)16-20-21(18,19)14-10-6-3-7-11-14;1-12(13-8-10-14(18-2)11-9-13)16-19-20(17)15-6-4-3-5-7-15;15-11-14(12-7-3-1-4-8-12)16-19-20(17,18)13-9-5-2-6-10-13;16-14(17)12-6-8-13(9-7-12)21(18,19)20-15-10-11-4-2-1-3-5-11/h3-12H,1-2H3;2-11H,1H3;3-11H,1-2H3;1-10H;1-10H,(H,16,17)/b18-16+;16-15+;16-12+;16-14+;15-10+
InChIKeyCKNXKUSLLGYPPM-XDCUADAXSA-N
XLogP14.20
TPSA348.97 Ų
H-Bond Donors1
H-Bond Acceptors23
Rotatable Bonds24
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001566.60
LogP ≤ 514.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(E)-benzylideneamino]oxysulfonylbenzoic acid;[(Z)-[cyano(phenyl)methylidene]amino] benzenesulfonate;[(E)-1-(4-methoxyphenyl)ethylideneamino] benzenesulfinate;[(E)-(2-methyl-1-phenylpropylidene)amino] 4-bromobenzenesulfonate;[(Z)-(2-oxo-1-phenylpropylidene)amino] benzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-benzylideneamino]oxysulfonylbenzoic acid;[(Z)-[cyano(phenyl)methylidene]amino] benzenesulfonate;[(E)-1-(4-methoxyphenyl)ethylideneamino] benzenesulfinate;[(E)-(2-methyl-1-phenylpropylidene)amino] 4-bromobenzenesulfonate;[(Z)-(2-oxo-1-phenylpropylidene)amino] benzenesulfonate?
The IUPAC name of 4-[(E)-benzylideneamino]oxysulfonylbenzoic acid;[(Z)-[cyano(phenyl)methylidene]amino] benzenesulfonate;[(E)-1-(4-methoxyphenyl)ethylideneamino] benzenesulfinate;[(E)-(2-methyl-1-phenylpropylidene)amino] 4-bromobenzenesulfonate;[(Z)-(2-oxo-1-phenylpropylidene)amino] benzenesulfonate (CID 172929588) is 4-[(E)-benzylideneamino]oxysulfonylbenzoic acid;[(Z)-[cyano(phenyl)methylidene]amino] benzenesulfonate;[(E)-1-(4-methoxyphenyl)ethylideneamino] benzenesulfinate;[(E)-(2-methyl-1-phenylpropylidene)amino] 4-bromobenzenesulfonate;[(Z)-(2-oxo-1-phenylpropylidene)amino] benzenesulfonate.
What is the SMILES notation for 4-[(E)-benzylideneamino]oxysulfonylbenzoic acid;[(Z)-[cyano(phenyl)methylidene]amino] benzenesulfonate;[(E)-1-(4-methoxyphenyl)ethylideneamino] benzenesulfinate;[(E)-(2-methyl-1-phenylpropylidene)amino] 4-bromobenzenesulfonate;[(Z)-(2-oxo-1-phenylpropylidene)amino] benzenesulfonate?
The canonical SMILES for 4-[(E)-benzylideneamino]oxysulfonylbenzoic acid;[(Z)-[cyano(phenyl)methylidene]amino] benzenesulfonate;[(E)-1-(4-methoxyphenyl)ethylideneamino] benzenesulfinate;[(E)-(2-methyl-1-phenylpropylidene)amino] 4-bromobenzenesulfonate;[(Z)-(2-oxo-1-phenylpropylidene)amino] benzenesulfonate is CC(=O)/C(=N\OS(=O)(=O)c1ccccc1)c1ccccc1.CC(C)/C(=N\OS(=O)(=O)c1ccc(Br)cc1)c1ccccc1.COc1ccc(/C(C)=N/OS(=O)c2ccccc2)cc1.N#C/C(=N\OS(=O)(=O)c1ccccc1)c1ccccc1.O=C(O)c1ccc(S(=O)(=O)O/N=C/c2ccccc2)cc1.
What is the InChIKey of 4-[(E)-benzylideneamino]oxysulfonylbenzoic acid;[(Z)-[cyano(phenyl)methylidene]amino] benzenesulfonate;[(E)-1-(4-methoxyphenyl)ethylideneamino] benzenesulfinate;[(E)-(2-methyl-1-phenylpropylidene)amino] 4-bromobenzenesulfonate;[(Z)-(2-oxo-1-phenylpropylidene)amino] benzenesulfonate?
The InChIKey is CKNXKUSLLGYPPM-XDCUADAXSA-N. The full InChI is InChI=1S/C16H16BrNO3S.C15H13NO4S.C15H15NO3S.C14H10N2O3S.C14H11NO5S/c1-12(2)16(13-6-4-3-5-7-13)18-21-22(19,20)15-10-8-14(17)9-11-15;1-12(17)15(13-8-4-2-5-9-13)16-20-21(18,19)14-10-6-3-7-11-14;1-12(13-8-10-14(18-2)11-9-13)16-19-20(17)15-6-4-3-5-7-15;15-11-14(12-7-3-1-4-8-12)16-19-20(17,18)13-9-5-2-6-10-13;16-14(17)12-6-8-13(9-7-12)21(18,19)20-15-10-11-4-2-1-3-5-11/h3-12H,1-2H3;2-11H,1H3;3-11H,1-2H3;1-10H;1-10H,(H,16,17)/b18-16+;16-15+;16-12+;16-14+;15-10+.
What are the key properties of 4-[(E)-benzylideneamino]oxysulfonylbenzoic acid;[(Z)-[cyano(phenyl)methylidene]amino] benzenesulfonate;[(E)-1-(4-methoxyphenyl)ethylideneamino] benzenesulfinate;[(E)-(2-methyl-1-phenylpropylidene)amino] 4-bromobenzenesulfonate;[(Z)-(2-oxo-1-phenylpropylidene)amino] benzenesulfonate?
4-[(E)-benzylideneamino]oxysulfonylbenzoic acid;[(Z)-[cyano(phenyl)methylidene]amino] benzenesulfonate;[(E)-1-(4-methoxyphenyl)ethylideneamino] benzenesulfinate;[(E)-(2-methyl-1-phenylpropylidene)amino] 4-bromobenzenesulfonate;[(Z)-(2-oxo-1-phenylpropylidene)amino] benzenesulfonate has a molecular weight of 1566.60 g/mol, XLogP of 14.20, 24 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-benzylideneamino]oxysulfonylbenzoic acid;[(Z)-[cyano(phenyl)methylidene]amino] benzenesulfonate;[(E)-1-(4-methoxyphenyl)ethylideneamino] benzenesulfinate;[(E)-(2-methyl-1-phenylpropylidene)amino] 4-bromobenzenesulfonate;[(Z)-(2-oxo-1-phenylpropylidene)amino] benzenesulfonate is sourced from PubChem (CID 172929588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).