3-(diethylamino)-1,4-dioxo-N-phenylnaphthalene-2-sulfonamide

C20H20N2O4S — CID 25037475

IUPAC3-(diethylamino)-1,4-dioxo-N-phenylnaphthalene-2-sulfonamide
SMILESCCN(CC)C1=C(S(=O)(=O)Nc2ccccc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H20N2O4S/c1-3-22(4-2)17-18(23)15-12-8-9-13-16(15)19(24)20(17)27(25,26)21-14-10-6-5-7-11-14/h5-13,21H,3-4H2,1-2H3
InChIKeyJKUNHAQBZMWPKT-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.06
Rot. Bonds6

About 3-(diethylamino)-1,4-dioxo-N-phenylnaphthalene-2-sulfonamide

3-(diethylamino)-1,4-dioxo-N-phenylnaphthalene-2-sulfonamide (PubChem CID 25037475) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is 3-(diethylamino)-1,4-dioxo-N-phenylnaphthalene-2-sulfonamide.

Molecular Properties

Compound Name3-(diethylamino)-1,4-dioxo-N-phenylnaphthalene-2-sulfonamide
PubChem CID25037475
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name3-(diethylamino)-1,4-dioxo-N-phenylnaphthalene-2-sulfonamide
SMILESCCN(CC)C1=C(S(=O)(=O)Nc2ccccc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H20N2O4S/c1-3-22(4-2)17-18(23)15-12-8-9-13-16(15)19(24)20(17)27(25,26)21-14-10-6-5-7-11-14/h5-13,21H,3-4H2,1-2H3
InChIKeyJKUNHAQBZMWPKT-UHFFFAOYSA-N
XLogP3.06
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 3-(diethylamino)-1,4-dioxo-N-phenylnaphthalene-2-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-1,4-dioxo-N-phenylnaphthalene-2-sulfonamide?
The IUPAC name of 3-(diethylamino)-1,4-dioxo-N-phenylnaphthalene-2-sulfonamide (CID 25037475) is 3-(diethylamino)-1,4-dioxo-N-phenylnaphthalene-2-sulfonamide.
What is the SMILES notation for 3-(diethylamino)-1,4-dioxo-N-phenylnaphthalene-2-sulfonamide?
The canonical SMILES for 3-(diethylamino)-1,4-dioxo-N-phenylnaphthalene-2-sulfonamide is CCN(CC)C1=C(S(=O)(=O)Nc2ccccc2)C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-(diethylamino)-1,4-dioxo-N-phenylnaphthalene-2-sulfonamide?
The InChIKey is JKUNHAQBZMWPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-3-22(4-2)17-18(23)15-12-8-9-13-16(15)19(24)20(17)27(25,26)21-14-10-6-5-7-11-14/h5-13,21H,3-4H2,1-2H3.
What are the key properties of 3-(diethylamino)-1,4-dioxo-N-phenylnaphthalene-2-sulfonamide?
3-(diethylamino)-1,4-dioxo-N-phenylnaphthalene-2-sulfonamide has a molecular weight of 384.46 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-1,4-dioxo-N-phenylnaphthalene-2-sulfonamide is sourced from PubChem (CID 25037475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).