5-azido-2-(4-methylphenyl)sulfonyl-4,5-dihydro-1H-benzo[de]isoquinolin-6-one

C19H16N4O3S — CID 134878832

IUPAC5-azido-2-(4-methylphenyl)sulfonyl-4,5-dihydro-1H-benzo[de]isoquinolin-6-one
SMILESCc1ccc(S(=O)(=O)N2C=C3CC(N=[N+]=[N-])C(=O)c4cccc(c43)C2)cc1
InChIInChI=1S/C19H16N4O3S/c1-12-5-7-15(8-6-12)27(25,26)23-10-13-3-2-4-16-18(13)14(11-23)9-17(19(16)24)21-22-20/h2-8,11,17H,9-10H2,1H3
InChIKeyAECNFWDBEWRCOL-UHFFFAOYSA-N
MW380.43 g/mol
LogP3.81
Rot. Bonds3

About 5-azido-2-(4-methylphenyl)sulfonyl-4,5-dihydro-1H-benzo[de]isoquinolin-6-one

5-azido-2-(4-methylphenyl)sulfonyl-4,5-dihydro-1H-benzo[de]isoquinolin-6-one (PubChem CID 134878832) has the molecular formula C19H16N4O3S and a molecular weight of 380.43 g/mol. Its IUPAC name is 5-azido-2-(4-methylphenyl)sulfonyl-4,5-dihydro-1H-benzo[de]isoquinolin-6-one.

Molecular Properties

Compound Name5-azido-2-(4-methylphenyl)sulfonyl-4,5-dihydro-1H-benzo[de]isoquinolin-6-one
PubChem CID134878832
Molecular FormulaC19H16N4O3S
Molecular Weight380.43 g/mol
Exact Mass380.09
IUPAC Name5-azido-2-(4-methylphenyl)sulfonyl-4,5-dihydro-1H-benzo[de]isoquinolin-6-one
SMILESCc1ccc(S(=O)(=O)N2C=C3CC(N=[N+]=[N-])C(=O)c4cccc(c43)C2)cc1
InChIInChI=1S/C19H16N4O3S/c1-12-5-7-15(8-6-12)27(25,26)23-10-13-3-2-4-16-18(13)14(11-23)9-17(19(16)24)21-22-20/h2-8,11,17H,9-10H2,1H3
InChIKeyAECNFWDBEWRCOL-UHFFFAOYSA-N
XLogP3.81
TPSA103.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-azido-6-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 175207184
2-(4-azidophenyl)sulfonylisoindole-1,3-dione
CID 163854414
2-(azidomethyl)-6-benzyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazine
CID 132966836
2-chloro-5-(4-methylphenyl)sulfonyl-6H-phenanthridine
CID 56927367
4-bromo-2-(4-bromophenyl)sulfonyl-1H-isoquinoline
CID 132524487
3-azido-5-ethyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 175207178
2-(4-methylphenyl)sulfonyl-3,4-dihydroisoquinolin-1-one
CID 11472135
2-(3-methylphenyl)sulfonyl-2,3-dihydroinden-1-one
CID 156787077
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
3-azido-6-methyl-2,3-dihydrochromen-4-one
CID 11030906
2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
CID 2906211
1-(4-methylphenyl)sulfonylazetidine-2,4-dione
CID 82664020

Frequently Asked Questions

What is the IUPAC name of 5-azido-2-(4-methylphenyl)sulfonyl-4,5-dihydro-1H-benzo[de]isoquinolin-6-one?
The IUPAC name of 5-azido-2-(4-methylphenyl)sulfonyl-4,5-dihydro-1H-benzo[de]isoquinolin-6-one (CID 134878832) is 5-azido-2-(4-methylphenyl)sulfonyl-4,5-dihydro-1H-benzo[de]isoquinolin-6-one.
What is the SMILES notation for 5-azido-2-(4-methylphenyl)sulfonyl-4,5-dihydro-1H-benzo[de]isoquinolin-6-one?
The canonical SMILES for 5-azido-2-(4-methylphenyl)sulfonyl-4,5-dihydro-1H-benzo[de]isoquinolin-6-one is Cc1ccc(S(=O)(=O)N2C=C3CC(N=[N+]=[N-])C(=O)c4cccc(c43)C2)cc1.
What is the InChIKey of 5-azido-2-(4-methylphenyl)sulfonyl-4,5-dihydro-1H-benzo[de]isoquinolin-6-one?
The InChIKey is AECNFWDBEWRCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3S/c1-12-5-7-15(8-6-12)27(25,26)23-10-13-3-2-4-16-18(13)14(11-23)9-17(19(16)24)21-22-20/h2-8,11,17H,9-10H2,1H3.
What are the key properties of 5-azido-2-(4-methylphenyl)sulfonyl-4,5-dihydro-1H-benzo[de]isoquinolin-6-one?
5-azido-2-(4-methylphenyl)sulfonyl-4,5-dihydro-1H-benzo[de]isoquinolin-6-one has a molecular weight of 380.43 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azido-2-(4-methylphenyl)sulfonyl-4,5-dihydro-1H-benzo[de]isoquinolin-6-one is sourced from PubChem (CID 134878832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).