[(Z)-[7-chloro-2-(2-methylbenzoyl)-1,3-dihydroisoquinolin-4-ylidene]amino] hydrogen sulfate

C17H15ClN2O5S — CID 10502895

IUPAC[(Z)-[7-chloro-2-(2-methylbenzoyl)-1,3-dihydroisoquinolin-4-ylidene]amino] hydrogen sulfate
SMILESCc1ccccc1C(=O)N1C/C(=N\OS(=O)(=O)O)c2ccc(Cl)cc2C1
InChIInChI=1S/C17H15ClN2O5S/c1-11-4-2-3-5-14(11)17(21)20-9-12-8-13(18)6-7-15(12)16(10-20)19-25-26(22,23)24/h2-8H,9-10H2,1H3,(H,22,23,24)/b19-16+
InChIKeyNFKZQDROSCQSME-KNTRCKAVSA-N
MW394.84 g/mol
LogP2.83
Rot. Bonds3

About [(Z)-[7-chloro-2-(2-methylbenzoyl)-1,3-dihydroisoquinolin-4-ylidene]amino] hydrogen sulfate

[(Z)-[7-chloro-2-(2-methylbenzoyl)-1,3-dihydroisoquinolin-4-ylidene]amino] hydrogen sulfate (PubChem CID 10502895) has the molecular formula C17H15ClN2O5S and a molecular weight of 394.84 g/mol. Its IUPAC name is [(Z)-[7-chloro-2-(2-methylbenzoyl)-1,3-dihydroisoquinolin-4-ylidene]amino] hydrogen sulfate.

Molecular Properties

Compound Name[(Z)-[7-chloro-2-(2-methylbenzoyl)-1,3-dihydroisoquinolin-4-ylidene]amino] hydrogen sulfate
PubChem CID10502895
Molecular FormulaC17H15ClN2O5S
Molecular Weight394.84 g/mol
Exact Mass394.04
IUPAC Name[(Z)-[7-chloro-2-(2-methylbenzoyl)-1,3-dihydroisoquinolin-4-ylidene]amino] hydrogen sulfate
SMILESCc1ccccc1C(=O)N1C/C(=N\OS(=O)(=O)O)c2ccc(Cl)cc2C1
InChIInChI=1S/C17H15ClN2O5S/c1-11-4-2-3-5-14(11)17(21)20-9-12-8-13(18)6-7-15(12)16(10-20)19-25-26(22,23)24/h2-8H,9-10H2,1H3,(H,22,23,24)/b19-16+
InChIKeyNFKZQDROSCQSME-KNTRCKAVSA-N
XLogP2.83
TPSA96.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.84
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

[(E)-[7-chloro-1-(2-methylbenzoyl)-2,3-dihydroquinolin-4-ylidene]amino] hydrogen sulfate
CID 6338015
(6-chloro-1-sulfanylidene-3,4-dihydroisoquinolin-2-yl)-(2-methylphenyl)methanone
CID 10734153
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone
CID 108546198
[(4E)-7-chloro-4-hydroxyimino-2,3-dihydroquinolin-1-yl]-(2-methylphenyl)methanone
CID 15020410
2-(2,4-dichlorophenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 108536091
(4-chloro-2-hydroxyphenyl)-(1,3-dihydroisoindol-2-yl)methanone
CID 15942376
[(Z)-[1-(1,3-benzodioxole-4-carbonyl)-7-chloro-2,3-dihydroquinolin-4-ylidene]amino] hydrogen sulfate
CID 24838873
4-(5-chloro-2-methylbenzoyl)piperazine-1-sulfonamide
CID 115532362
(5-chloro-2-methylphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 115532907
(2-methylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 904148
(4-chloro-2-methylphenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 113351170
(2-chlorophenyl)-(1,3-dihydroisoindol-2-yl)methanone
CID 110472967

Frequently Asked Questions

What is the IUPAC name of [(Z)-[7-chloro-2-(2-methylbenzoyl)-1,3-dihydroisoquinolin-4-ylidene]amino] hydrogen sulfate?
The IUPAC name of [(Z)-[7-chloro-2-(2-methylbenzoyl)-1,3-dihydroisoquinolin-4-ylidene]amino] hydrogen sulfate (CID 10502895) is [(Z)-[7-chloro-2-(2-methylbenzoyl)-1,3-dihydroisoquinolin-4-ylidene]amino] hydrogen sulfate.
What is the SMILES notation for [(Z)-[7-chloro-2-(2-methylbenzoyl)-1,3-dihydroisoquinolin-4-ylidene]amino] hydrogen sulfate?
The canonical SMILES for [(Z)-[7-chloro-2-(2-methylbenzoyl)-1,3-dihydroisoquinolin-4-ylidene]amino] hydrogen sulfate is Cc1ccccc1C(=O)N1C/C(=N\OS(=O)(=O)O)c2ccc(Cl)cc2C1.
What is the InChIKey of [(Z)-[7-chloro-2-(2-methylbenzoyl)-1,3-dihydroisoquinolin-4-ylidene]amino] hydrogen sulfate?
The InChIKey is NFKZQDROSCQSME-KNTRCKAVSA-N. The full InChI is InChI=1S/C17H15ClN2O5S/c1-11-4-2-3-5-14(11)17(21)20-9-12-8-13(18)6-7-15(12)16(10-20)19-25-26(22,23)24/h2-8H,9-10H2,1H3,(H,22,23,24)/b19-16+.
What are the key properties of [(Z)-[7-chloro-2-(2-methylbenzoyl)-1,3-dihydroisoquinolin-4-ylidene]amino] hydrogen sulfate?
[(Z)-[7-chloro-2-(2-methylbenzoyl)-1,3-dihydroisoquinolin-4-ylidene]amino] hydrogen sulfate has a molecular weight of 394.84 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[7-chloro-2-(2-methylbenzoyl)-1,3-dihydroisoquinolin-4-ylidene]amino] hydrogen sulfate is sourced from PubChem (CID 10502895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).