5,8-dioxo-6-[2-(thian-4-yl)anilino]naphthalene-1-sulfonamide

C21H20N2O4S2 — CID 118318715

IUPAC5,8-dioxo-6-[2-(thian-4-yl)anilino]naphthalene-1-sulfonamide
SMILESNS(=O)(=O)c1cccc2c1C(=O)C=C(Nc1ccccc1C1CCSCC1)C2=O
InChIInChI=1S/C21H20N2O4S2/c22-29(26,27)19-7-3-5-15-20(19)18(24)12-17(21(15)25)23-16-6-2-1-4-14(16)13-8-10-28-11-9-13/h1-7,12-13,23H,8-11H2,(H2,22,26,27)
InChIKeyZSHOAHHAXVZENF-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.32
Rot. Bonds4

About 5,8-dioxo-6-[2-(thian-4-yl)anilino]naphthalene-1-sulfonamide

5,8-dioxo-6-[2-(thian-4-yl)anilino]naphthalene-1-sulfonamide (PubChem CID 118318715) has the molecular formula C21H20N2O4S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 5,8-dioxo-6-[2-(thian-4-yl)anilino]naphthalene-1-sulfonamide.

Molecular Properties

Compound Name5,8-dioxo-6-[2-(thian-4-yl)anilino]naphthalene-1-sulfonamide
PubChem CID118318715
Molecular FormulaC21H20N2O4S2
Molecular Weight428.54 g/mol
Exact Mass428.09
IUPAC Name5,8-dioxo-6-[2-(thian-4-yl)anilino]naphthalene-1-sulfonamide
SMILESNS(=O)(=O)c1cccc2c1C(=O)C=C(Nc1ccccc1C1CCSCC1)C2=O
InChIInChI=1S/C21H20N2O4S2/c22-29(26,27)19-7-3-5-15-20(19)18(24)12-17(21(15)25)23-16-6-2-1-4-14(16)13-8-10-28-11-9-13/h1-7,12-13,23H,8-11H2,(H2,22,26,27)
InChIKeyZSHOAHHAXVZENF-UHFFFAOYSA-N
XLogP3.32
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,8-dioxo-6-[2-(thian-4-yl)anilino]naphthalene-1-sulfonamide?
The IUPAC name of 5,8-dioxo-6-[2-(thian-4-yl)anilino]naphthalene-1-sulfonamide (CID 118318715) is 5,8-dioxo-6-[2-(thian-4-yl)anilino]naphthalene-1-sulfonamide.
What is the SMILES notation for 5,8-dioxo-6-[2-(thian-4-yl)anilino]naphthalene-1-sulfonamide?
The canonical SMILES for 5,8-dioxo-6-[2-(thian-4-yl)anilino]naphthalene-1-sulfonamide is NS(=O)(=O)c1cccc2c1C(=O)C=C(Nc1ccccc1C1CCSCC1)C2=O.
What is the InChIKey of 5,8-dioxo-6-[2-(thian-4-yl)anilino]naphthalene-1-sulfonamide?
The InChIKey is ZSHOAHHAXVZENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S2/c22-29(26,27)19-7-3-5-15-20(19)18(24)12-17(21(15)25)23-16-6-2-1-4-14(16)13-8-10-28-11-9-13/h1-7,12-13,23H,8-11H2,(H2,22,26,27).
What are the key properties of 5,8-dioxo-6-[2-(thian-4-yl)anilino]naphthalene-1-sulfonamide?
5,8-dioxo-6-[2-(thian-4-yl)anilino]naphthalene-1-sulfonamide has a molecular weight of 428.54 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dioxo-6-[2-(thian-4-yl)anilino]naphthalene-1-sulfonamide is sourced from PubChem (CID 118318715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).