4-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzenesulfonohydrazide

C19H14ClN3O4S — CID 57399105

IUPAC4-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzenesulfonohydrazide
SMILESNNS(=O)(=O)c1ccc(CN2C(=O)c3cccc4c(Cl)ccc(c34)C2=O)cc1
InChIInChI=1S/C19H14ClN3O4S/c20-16-9-8-15-17-13(16)2-1-3-14(17)18(24)23(19(15)25)10-11-4-6-12(7-5-11)28(26,27)22-21/h1-9,22H,10,21H2
InChIKeyYGBVLMXACRJFAH-UHFFFAOYSA-N
MW415.86 g/mol
LogP2.44
Rot. Bonds4

About 4-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzenesulfonohydrazide

4-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzenesulfonohydrazide (PubChem CID 57399105) has the molecular formula C19H14ClN3O4S and a molecular weight of 415.86 g/mol. Its IUPAC name is 4-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzenesulfonohydrazide.

Molecular Properties

Compound Name4-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzenesulfonohydrazide
PubChem CID57399105
Molecular FormulaC19H14ClN3O4S
Molecular Weight415.86 g/mol
Exact Mass415.04
IUPAC Name4-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzenesulfonohydrazide
SMILESNNS(=O)(=O)c1ccc(CN2C(=O)c3cccc4c(Cl)ccc(c34)C2=O)cc1
InChIInChI=1S/C19H14ClN3O4S/c20-16-9-8-15-17-13(16)2-1-3-14(17)18(24)23(19(15)25)10-11-4-6-12(7-5-11)28(26,27)22-21/h1-9,22H,10,21H2
InChIKeyYGBVLMXACRJFAH-UHFFFAOYSA-N
XLogP2.44
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.86
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzenesulfonohydrazide?
The IUPAC name of 4-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzenesulfonohydrazide (CID 57399105) is 4-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzenesulfonohydrazide.
What is the SMILES notation for 4-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzenesulfonohydrazide?
The canonical SMILES for 4-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzenesulfonohydrazide is NNS(=O)(=O)c1ccc(CN2C(=O)c3cccc4c(Cl)ccc(c34)C2=O)cc1.
What is the InChIKey of 4-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzenesulfonohydrazide?
The InChIKey is YGBVLMXACRJFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O4S/c20-16-9-8-15-17-13(16)2-1-3-14(17)18(24)23(19(15)25)10-11-4-6-12(7-5-11)28(26,27)22-21/h1-9,22H,10,21H2.
What are the key properties of 4-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzenesulfonohydrazide?
4-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzenesulfonohydrazide has a molecular weight of 415.86 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzenesulfonohydrazide is sourced from PubChem (CID 57399105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).