2-[2-(dimethylamino)ethyl]-N-[(4-methylphenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-6-sulfonamide

C24H25N3O4S — CID 177383348

IUPAC2-[2-(dimethylamino)ethyl]-N-[(4-methylphenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-6-sulfonamide
SMILESCc1ccc(CNS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N(CCN(C)C)C3=O)cc1
InChIInChI=1S/C24H25N3O4S/c1-16-7-9-17(10-8-16)15-25-32(30,31)21-12-11-20-22-18(21)5-4-6-19(22)23(28)27(24(20)29)14-13-26(2)3/h4-12,25H,13-15H2,1-3H3
InChIKeyXYHHTDJEIRPNLX-UHFFFAOYSA-N
MW451.55 g/mol
LogP2.78
Rot. Bonds7

About 2-[2-(dimethylamino)ethyl]-N-[(4-methylphenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-6-sulfonamide

2-[2-(dimethylamino)ethyl]-N-[(4-methylphenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-6-sulfonamide (PubChem CID 177383348) has the molecular formula C24H25N3O4S and a molecular weight of 451.55 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-N-[(4-methylphenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-6-sulfonamide.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-N-[(4-methylphenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-6-sulfonamide
PubChem CID177383348
Molecular FormulaC24H25N3O4S
Molecular Weight451.55 g/mol
Exact Mass451.16
IUPAC Name2-[2-(dimethylamino)ethyl]-N-[(4-methylphenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-6-sulfonamide
SMILESCc1ccc(CNS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N(CCN(C)C)C3=O)cc1
InChIInChI=1S/C24H25N3O4S/c1-16-7-9-17(10-8-16)15-25-32(30,31)21-12-11-20-22-18(21)5-4-6-19(22)23(28)27(24(20)29)14-13-26(2)3/h4-12,25H,13-15H2,1-3H3
InChIKeyXYHHTDJEIRPNLX-UHFFFAOYSA-N
XLogP2.78
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl]-N-[(4-methylphenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-6-sulfonamide?
The IUPAC name of 2-[2-(dimethylamino)ethyl]-N-[(4-methylphenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-6-sulfonamide (CID 177383348) is 2-[2-(dimethylamino)ethyl]-N-[(4-methylphenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-6-sulfonamide.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-N-[(4-methylphenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-6-sulfonamide?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-N-[(4-methylphenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-6-sulfonamide is Cc1ccc(CNS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N(CCN(C)C)C3=O)cc1.
What is the InChIKey of 2-[2-(dimethylamino)ethyl]-N-[(4-methylphenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-6-sulfonamide?
The InChIKey is XYHHTDJEIRPNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4S/c1-16-7-9-17(10-8-16)15-25-32(30,31)21-12-11-20-22-18(21)5-4-6-19(22)23(28)27(24(20)29)14-13-26(2)3/h4-12,25H,13-15H2,1-3H3.
What are the key properties of 2-[2-(dimethylamino)ethyl]-N-[(4-methylphenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-6-sulfonamide?
2-[2-(dimethylamino)ethyl]-N-[(4-methylphenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-6-sulfonamide has a molecular weight of 451.55 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl]-N-[(4-methylphenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-6-sulfonamide is sourced from PubChem (CID 177383348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).