N-(3,4-dimethylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonamide

C20H16N2O4S — CID 2139897

IUPACN-(3,4-dimethylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cc3c4c(cccc4c2)C(=O)NC3=O)cc1C
InChIInChI=1S/C20H16N2O4S/c1-11-6-7-14(8-12(11)2)22-27(25,26)15-9-13-4-3-5-16-18(13)17(10-15)20(24)21-19(16)23/h3-10,22H,1-2H3,(H,21,23,24)
InChIKeyKHHLLYVEXRZSKS-UHFFFAOYSA-N
MW380.43 g/mol
LogP3.14
Rot. Bonds3

About N-(3,4-dimethylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonamide

N-(3,4-dimethylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonamide (PubChem CID 2139897) has the molecular formula C20H16N2O4S and a molecular weight of 380.43 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonamide
PubChem CID2139897
Molecular FormulaC20H16N2O4S
Molecular Weight380.43 g/mol
Exact Mass380.08
IUPAC NameN-(3,4-dimethylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cc3c4c(cccc4c2)C(=O)NC3=O)cc1C
InChIInChI=1S/C20H16N2O4S/c1-11-6-7-14(8-12(11)2)22-27(25,26)15-9-13-4-3-5-16-18(13)17(10-15)20(24)21-19(16)23/h3-10,22H,1-2H3,(H,21,23,24)
InChIKeyKHHLLYVEXRZSKS-UHFFFAOYSA-N
XLogP3.14
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonamide?
The IUPAC name of N-(3,4-dimethylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonamide (CID 2139897) is N-(3,4-dimethylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonamide is Cc1ccc(NS(=O)(=O)c2cc3c4c(cccc4c2)C(=O)NC3=O)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonamide?
The InChIKey is KHHLLYVEXRZSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4S/c1-11-6-7-14(8-12(11)2)22-27(25,26)15-9-13-4-3-5-16-18(13)17(10-15)20(24)21-19(16)23/h3-10,22H,1-2H3,(H,21,23,24).
What are the key properties of N-(3,4-dimethylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonamide?
N-(3,4-dimethylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonamide has a molecular weight of 380.43 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonamide is sourced from PubChem (CID 2139897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).