2-[3-chloro-2-(diethylsulfamoyl)-7-methylacridin-9-yl]sulfanylacetic acid

C20H21ClN2O4S2 — CID 3754230

IUPAC2-[3-chloro-2-(diethylsulfamoyl)-7-methylacridin-9-yl]sulfanylacetic acid
SMILESCCN(CC)S(=O)(=O)c1cc2c(SCC(=O)O)c3cc(C)ccc3nc2cc1Cl
InChIInChI=1S/C20H21ClN2O4S2/c1-4-23(5-2)29(26,27)18-9-14-17(10-15(18)21)22-16-7-6-12(3)8-13(16)20(14)28-11-19(24)25/h6-10H,4-5,11H2,1-3H3,(H,24,25)
InChIKeyWIWXCSZWJSSJEO-UHFFFAOYSA-N
MW452.99 g/mol
LogP4.56
Rot. Bonds7

About 2-[3-chloro-2-(diethylsulfamoyl)-7-methylacridin-9-yl]sulfanylacetic acid

2-[3-chloro-2-(diethylsulfamoyl)-7-methylacridin-9-yl]sulfanylacetic acid (PubChem CID 3754230) has the molecular formula C20H21ClN2O4S2 and a molecular weight of 452.99 g/mol. Its IUPAC name is 2-[3-chloro-2-(diethylsulfamoyl)-7-methylacridin-9-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[3-chloro-2-(diethylsulfamoyl)-7-methylacridin-9-yl]sulfanylacetic acid
PubChem CID3754230
Molecular FormulaC20H21ClN2O4S2
Molecular Weight452.99 g/mol
Exact Mass452.06
IUPAC Name2-[3-chloro-2-(diethylsulfamoyl)-7-methylacridin-9-yl]sulfanylacetic acid
SMILESCCN(CC)S(=O)(=O)c1cc2c(SCC(=O)O)c3cc(C)ccc3nc2cc1Cl
InChIInChI=1S/C20H21ClN2O4S2/c1-4-23(5-2)29(26,27)18-9-14-17(10-15(18)21)22-16-7-6-12(3)8-13(16)20(14)28-11-19(24)25/h6-10H,4-5,11H2,1-3H3,(H,24,25)
InChIKeyWIWXCSZWJSSJEO-UHFFFAOYSA-N
XLogP4.56
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.99
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-chloro-2-(diethylsulfamoyl)-7-methoxyacridin-9-yl]sulfanylacetate
CID 3756198
2-[3-chloro-2-(diethylsulfamoyl)-5-methoxyacridin-9-yl]sulfanylacetate
CID 4310803
4-chloro-3-(diethylsulfamoyl)benzoic acid
CID 767898
4-chloro-2-(diethylamino)-5-(diethylsulfamoyl)benzoic acid
CID 50739456
2-chloro-N,N-diethyl-5-fluorobenzenesulfonamide
CID 115610807
2-chloro-N,N-diethyl-5-methylsulfonylbenzenesulfonamide
CID 35290992
2-[(2,4-dimethylphenyl)sulfonyl-ethylamino]acetic acid
CID 54900564
2-[(2-chloro-4-fluorophenyl)sulfonyl-ethylamino]acetic acid
CID 54900227
4-chloro-3-(diethylsulfamoyl)-N-(4,6-dimethyl-2-pyridinyl)benzamide
CID 75469584
2-[(2-amino-2-oxoethyl)-(2-chloro-4-methylphenyl)sulfonylamino]acetic acid
CID 107435628
4-chloro-5-(diethylsulfamoyl)-2-piperidin-1-ylbenzoic acid
CID 4166566
N-[4-chloro-3-(diethylsulfamoyl)phenyl]-2,4-dimethylbenzenesulfonamide
CID 51557458

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-(diethylsulfamoyl)-7-methylacridin-9-yl]sulfanylacetic acid?
The IUPAC name of 2-[3-chloro-2-(diethylsulfamoyl)-7-methylacridin-9-yl]sulfanylacetic acid (CID 3754230) is 2-[3-chloro-2-(diethylsulfamoyl)-7-methylacridin-9-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[3-chloro-2-(diethylsulfamoyl)-7-methylacridin-9-yl]sulfanylacetic acid?
The canonical SMILES for 2-[3-chloro-2-(diethylsulfamoyl)-7-methylacridin-9-yl]sulfanylacetic acid is CCN(CC)S(=O)(=O)c1cc2c(SCC(=O)O)c3cc(C)ccc3nc2cc1Cl.
What is the InChIKey of 2-[3-chloro-2-(diethylsulfamoyl)-7-methylacridin-9-yl]sulfanylacetic acid?
The InChIKey is WIWXCSZWJSSJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4S2/c1-4-23(5-2)29(26,27)18-9-14-17(10-15(18)21)22-16-7-6-12(3)8-13(16)20(14)28-11-19(24)25/h6-10H,4-5,11H2,1-3H3,(H,24,25).
What are the key properties of 2-[3-chloro-2-(diethylsulfamoyl)-7-methylacridin-9-yl]sulfanylacetic acid?
2-[3-chloro-2-(diethylsulfamoyl)-7-methylacridin-9-yl]sulfanylacetic acid has a molecular weight of 452.99 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-(diethylsulfamoyl)-7-methylacridin-9-yl]sulfanylacetic acid is sourced from PubChem (CID 3754230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).