2-[3-chloro-2-(diethylsulfamoyl)-5-methoxyacridin-9-yl]sulfanylacetate

C20H20ClN2O5S2- — CID 4310803

IUPAC2-[3-chloro-2-(diethylsulfamoyl)-5-methoxyacridin-9-yl]sulfanylacetate
SMILESCCN(CC)S(=O)(=O)c1cc2c(SCC(=O)[O-])c3cccc(OC)c3nc2cc1Cl
InChIInChI=1S/C20H21ClN2O5S2/c1-4-23(5-2)30(26,27)17-9-13-15(10-14(17)21)22-19-12(7-6-8-16(19)28-3)20(13)29-11-18(24)25/h6-10H,4-5,11H2,1-3H3,(H,24,25)/p-1
InChIKeyKBJACCFHOWIIHT-UHFFFAOYSA-M
MW467.98 g/mol
LogP2.92
Rot. Bonds8

About 2-[3-chloro-2-(diethylsulfamoyl)-5-methoxyacridin-9-yl]sulfanylacetate

2-[3-chloro-2-(diethylsulfamoyl)-5-methoxyacridin-9-yl]sulfanylacetate (PubChem CID 4310803) has the molecular formula C20H20ClN2O5S2- and a molecular weight of 467.98 g/mol. Its IUPAC name is 2-[3-chloro-2-(diethylsulfamoyl)-5-methoxyacridin-9-yl]sulfanylacetate.

Molecular Properties

Compound Name2-[3-chloro-2-(diethylsulfamoyl)-5-methoxyacridin-9-yl]sulfanylacetate
PubChem CID4310803
Molecular FormulaC20H20ClN2O5S2-
Molecular Weight467.98 g/mol
Exact Mass467.05
IUPAC Name2-[3-chloro-2-(diethylsulfamoyl)-5-methoxyacridin-9-yl]sulfanylacetate
SMILESCCN(CC)S(=O)(=O)c1cc2c(SCC(=O)[O-])c3cccc(OC)c3nc2cc1Cl
InChIInChI=1S/C20H21ClN2O5S2/c1-4-23(5-2)30(26,27)17-9-13-15(10-14(17)21)22-19-12(7-6-8-16(19)28-3)20(13)29-11-18(24)25/h6-10H,4-5,11H2,1-3H3,(H,24,25)/p-1
InChIKeyKBJACCFHOWIIHT-UHFFFAOYSA-M
XLogP2.92
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.98
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-(diethylsulfamoyl)-5-methoxyacridin-9-yl]sulfanylacetate?
The IUPAC name of 2-[3-chloro-2-(diethylsulfamoyl)-5-methoxyacridin-9-yl]sulfanylacetate (CID 4310803) is 2-[3-chloro-2-(diethylsulfamoyl)-5-methoxyacridin-9-yl]sulfanylacetate.
What is the SMILES notation for 2-[3-chloro-2-(diethylsulfamoyl)-5-methoxyacridin-9-yl]sulfanylacetate?
The canonical SMILES for 2-[3-chloro-2-(diethylsulfamoyl)-5-methoxyacridin-9-yl]sulfanylacetate is CCN(CC)S(=O)(=O)c1cc2c(SCC(=O)[O-])c3cccc(OC)c3nc2cc1Cl.
What is the InChIKey of 2-[3-chloro-2-(diethylsulfamoyl)-5-methoxyacridin-9-yl]sulfanylacetate?
The InChIKey is KBJACCFHOWIIHT-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H21ClN2O5S2/c1-4-23(5-2)30(26,27)17-9-13-15(10-14(17)21)22-19-12(7-6-8-16(19)28-3)20(13)29-11-18(24)25/h6-10H,4-5,11H2,1-3H3,(H,24,25)/p-1.
What are the key properties of 2-[3-chloro-2-(diethylsulfamoyl)-5-methoxyacridin-9-yl]sulfanylacetate?
2-[3-chloro-2-(diethylsulfamoyl)-5-methoxyacridin-9-yl]sulfanylacetate has a molecular weight of 467.98 g/mol, XLogP of 2.92, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-(diethylsulfamoyl)-5-methoxyacridin-9-yl]sulfanylacetate is sourced from PubChem (CID 4310803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).