4-(3-chlorophenyl)sulfonylnaphtho[2,3-g][2,1,3]benzothiadiazole-6,11-dione

C20H9ClN2O4S2 — CID 74223251

IUPAC4-(3-chlorophenyl)sulfonylnaphtho[2,3-g][2,1,3]benzothiadiazole-6,11-dione
SMILESO=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)c1cccc(Cl)c1)c1nsnc21
InChIInChI=1S/C20H9ClN2O4S2/c21-10-4-3-5-11(8-10)29(26,27)15-9-14-16(18-17(15)22-28-23-18)20(25)13-7-2-1-6-12(13)19(14)24/h1-9H
InChIKeyNPRFEKMRZLTXIW-UHFFFAOYSA-N
MW440.89 g/mol
LogP3.95
Rot. Bonds2

About 4-(3-chlorophenyl)sulfonylnaphtho[2,3-g][2,1,3]benzothiadiazole-6,11-dione

4-(3-chlorophenyl)sulfonylnaphtho[2,3-g][2,1,3]benzothiadiazole-6,11-dione (PubChem CID 74223251) has the molecular formula C20H9ClN2O4S2 and a molecular weight of 440.89 g/mol. Its IUPAC name is 4-(3-chlorophenyl)sulfonylnaphtho[2,3-g][2,1,3]benzothiadiazole-6,11-dione.

Molecular Properties

Compound Name4-(3-chlorophenyl)sulfonylnaphtho[2,3-g][2,1,3]benzothiadiazole-6,11-dione
PubChem CID74223251
Molecular FormulaC20H9ClN2O4S2
Molecular Weight440.89 g/mol
Exact Mass439.97
IUPAC Name4-(3-chlorophenyl)sulfonylnaphtho[2,3-g][2,1,3]benzothiadiazole-6,11-dione
SMILESO=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)c1cccc(Cl)c1)c1nsnc21
InChIInChI=1S/C20H9ClN2O4S2/c21-10-4-3-5-11(8-10)29(26,27)15-9-14-16(18-17(15)22-28-23-18)20(25)13-7-2-1-6-12(13)19(14)24/h1-9H
InChIKeyNPRFEKMRZLTXIW-UHFFFAOYSA-N
XLogP3.95
TPSA94.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.89
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 4-(3-chlorophenyl)sulfonylnaphtho[2,3-g][2,1,3]benzothiadiazole-6,11-dione?
The IUPAC name of 4-(3-chlorophenyl)sulfonylnaphtho[2,3-g][2,1,3]benzothiadiazole-6,11-dione (CID 74223251) is 4-(3-chlorophenyl)sulfonylnaphtho[2,3-g][2,1,3]benzothiadiazole-6,11-dione.
What is the SMILES notation for 4-(3-chlorophenyl)sulfonylnaphtho[2,3-g][2,1,3]benzothiadiazole-6,11-dione?
The canonical SMILES for 4-(3-chlorophenyl)sulfonylnaphtho[2,3-g][2,1,3]benzothiadiazole-6,11-dione is O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)c1cccc(Cl)c1)c1nsnc21.
What is the InChIKey of 4-(3-chlorophenyl)sulfonylnaphtho[2,3-g][2,1,3]benzothiadiazole-6,11-dione?
The InChIKey is NPRFEKMRZLTXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9ClN2O4S2/c21-10-4-3-5-11(8-10)29(26,27)15-9-14-16(18-17(15)22-28-23-18)20(25)13-7-2-1-6-12(13)19(14)24/h1-9H.
What are the key properties of 4-(3-chlorophenyl)sulfonylnaphtho[2,3-g][2,1,3]benzothiadiazole-6,11-dione?
4-(3-chlorophenyl)sulfonylnaphtho[2,3-g][2,1,3]benzothiadiazole-6,11-dione has a molecular weight of 440.89 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)sulfonylnaphtho[2,3-g][2,1,3]benzothiadiazole-6,11-dione is sourced from PubChem (CID 74223251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).