[(Z)-[1-(1,3-benzodioxole-4-carbonyl)-7-chloro-2,3-dihydroquinolin-4-ylidene]amino] hydrogen sulfate

C17H13ClN2O7S — CID 24838873

IUPAC[(Z)-[1-(1,3-benzodioxole-4-carbonyl)-7-chloro-2,3-dihydroquinolin-4-ylidene]amino] hydrogen sulfate
SMILESO=C(c1cccc2c1OCO2)N1CC/C(=N/OS(=O)(=O)O)c2ccc(Cl)cc21
InChIInChI=1S/C17H13ClN2O7S/c18-10-4-5-11-13(19-27-28(22,23)24)6-7-20(14(11)8-10)17(21)12-2-1-3-15-16(12)26-9-25-15/h1-5,8H,6-7,9H2,(H,22,23,24)/b19-13-
InChIKeyCAMUTYRHSJIPJJ-UYRXBGFRSA-N
MW424.82 g/mol
LogP2.64
Rot. Bonds3

About [(Z)-[1-(1,3-benzodioxole-4-carbonyl)-7-chloro-2,3-dihydroquinolin-4-ylidene]amino] hydrogen sulfate

[(Z)-[1-(1,3-benzodioxole-4-carbonyl)-7-chloro-2,3-dihydroquinolin-4-ylidene]amino] hydrogen sulfate (PubChem CID 24838873) has the molecular formula C17H13ClN2O7S and a molecular weight of 424.82 g/mol. Its IUPAC name is [(Z)-[1-(1,3-benzodioxole-4-carbonyl)-7-chloro-2,3-dihydroquinolin-4-ylidene]amino] hydrogen sulfate.

Molecular Properties

Compound Name[(Z)-[1-(1,3-benzodioxole-4-carbonyl)-7-chloro-2,3-dihydroquinolin-4-ylidene]amino] hydrogen sulfate
PubChem CID24838873
Molecular FormulaC17H13ClN2O7S
Molecular Weight424.82 g/mol
Exact Mass424.01
IUPAC Name[(Z)-[1-(1,3-benzodioxole-4-carbonyl)-7-chloro-2,3-dihydroquinolin-4-ylidene]amino] hydrogen sulfate
SMILESO=C(c1cccc2c1OCO2)N1CC/C(=N/OS(=O)(=O)O)c2ccc(Cl)cc21
InChIInChI=1S/C17H13ClN2O7S/c18-10-4-5-11-13(19-27-28(22,23)24)6-7-20(14(11)8-10)17(21)12-2-1-3-15-16(12)26-9-25-15/h1-5,8H,6-7,9H2,(H,22,23,24)/b19-13-
InChIKeyCAMUTYRHSJIPJJ-UYRXBGFRSA-N
XLogP2.64
TPSA114.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.82
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-(1,3-benzodioxole-4-carbonyl)-7-chloro-2,3-dihydroquinolin-4-ylidene]amino] hydrogen sulfate?
The IUPAC name of [(Z)-[1-(1,3-benzodioxole-4-carbonyl)-7-chloro-2,3-dihydroquinolin-4-ylidene]amino] hydrogen sulfate (CID 24838873) is [(Z)-[1-(1,3-benzodioxole-4-carbonyl)-7-chloro-2,3-dihydroquinolin-4-ylidene]amino] hydrogen sulfate.
What is the SMILES notation for [(Z)-[1-(1,3-benzodioxole-4-carbonyl)-7-chloro-2,3-dihydroquinolin-4-ylidene]amino] hydrogen sulfate?
The canonical SMILES for [(Z)-[1-(1,3-benzodioxole-4-carbonyl)-7-chloro-2,3-dihydroquinolin-4-ylidene]amino] hydrogen sulfate is O=C(c1cccc2c1OCO2)N1CC/C(=N/OS(=O)(=O)O)c2ccc(Cl)cc21.
What is the InChIKey of [(Z)-[1-(1,3-benzodioxole-4-carbonyl)-7-chloro-2,3-dihydroquinolin-4-ylidene]amino] hydrogen sulfate?
The InChIKey is CAMUTYRHSJIPJJ-UYRXBGFRSA-N. The full InChI is InChI=1S/C17H13ClN2O7S/c18-10-4-5-11-13(19-27-28(22,23)24)6-7-20(14(11)8-10)17(21)12-2-1-3-15-16(12)26-9-25-15/h1-5,8H,6-7,9H2,(H,22,23,24)/b19-13-.
What are the key properties of [(Z)-[1-(1,3-benzodioxole-4-carbonyl)-7-chloro-2,3-dihydroquinolin-4-ylidene]amino] hydrogen sulfate?
[(Z)-[1-(1,3-benzodioxole-4-carbonyl)-7-chloro-2,3-dihydroquinolin-4-ylidene]amino] hydrogen sulfate has a molecular weight of 424.82 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-(1,3-benzodioxole-4-carbonyl)-7-chloro-2,3-dihydroquinolin-4-ylidene]amino] hydrogen sulfate is sourced from PubChem (CID 24838873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).