[4-(10-benzyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2,6-dichlorophenyl] benzenesulfonate

C36H35Cl2NO5S — CID 126079478

IUPAC[4-(10-benzyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2,6-dichlorophenyl] benzenesulfonate
SMILESCC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)C1=C(C(=O)CC(C)(C)C1)C2c1cc(Cl)c(OS(=O)(=O)c2ccccc2)c(Cl)c1
InChIInChI=1S/C36H35Cl2NO5S/c1-35(2)17-27-32(29(40)19-35)31(23-15-25(37)34(26(38)16-23)44-45(42,43)24-13-9-6-10-14-24)33-28(18-36(3,4)20-30(33)41)39(27)21-22-11-7-5-8-12-22/h5-16,31H,17-21H2,1-4H3
InChIKeyVANFYKFCUIWJLU-UHFFFAOYSA-N
MW664.65 g/mol
LogP8.65
Rot. Bonds6

About [4-(10-benzyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2,6-dichlorophenyl] benzenesulfonate

[4-(10-benzyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2,6-dichlorophenyl] benzenesulfonate (PubChem CID 126079478) has the molecular formula C36H35Cl2NO5S and a molecular weight of 664.65 g/mol. Its IUPAC name is [4-(10-benzyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2,6-dichlorophenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-(10-benzyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2,6-dichlorophenyl] benzenesulfonate
PubChem CID126079478
Molecular FormulaC36H35Cl2NO5S
Molecular Weight664.65 g/mol
Exact Mass663.16
IUPAC Name[4-(10-benzyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2,6-dichlorophenyl] benzenesulfonate
SMILESCC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)C1=C(C(=O)CC(C)(C)C1)C2c1cc(Cl)c(OS(=O)(=O)c2ccccc2)c(Cl)c1
InChIInChI=1S/C36H35Cl2NO5S/c1-35(2)17-27-32(29(40)19-35)31(23-15-25(37)34(26(38)16-23)44-45(42,43)24-13-9-6-10-14-24)33-28(18-36(3,4)20-30(33)41)39(27)21-22-11-7-5-8-12-22/h5-16,31H,17-21H2,1-4H3
InChIKeyVANFYKFCUIWJLU-UHFFFAOYSA-N
XLogP8.65
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.65
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-(10-benzyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2,6-dichlorophenyl] benzenesulfonate with MolForge

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Related Compounds

3-[9-[4-(benzenesulfonyloxy)-3-chlorophenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
CID 126074356
2-[4-(10-benzyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2,6-dichlorophenoxy]-N-(4-chlorophenyl)acetamide
CID 126267921
[2,6-dichloro-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] benzenesulfonate
CID 126081900
2-[4-(10-benzyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2,6-dichlorophenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126271753
3-[9-[3-chloro-5-ethoxy-4-(4-methylphenyl)sulfonyloxyphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
CID 126077408
2-[4-(10-benzyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2,6-dichlorophenoxy]-N-(2,4-dimethylphenyl)acetamide
CID 126277147
2-[4-(10-benzyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2-chloro-6-ethoxyphenoxy]-N-phenylacetamide
CID 126258171
[2-chloro-4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate
CID 126076039
[2-ethoxy-4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] benzenesulfonate
CID 126077966
[2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] benzenesulfonate
CID 126072484
10-benzyl-9-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 126093259
[2-ethoxy-4-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-6-prop-2-enylphenyl] benzenesulfonate
CID 126082584

Frequently Asked Questions

What is the IUPAC name of [4-(10-benzyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2,6-dichlorophenyl] benzenesulfonate?
The IUPAC name of [4-(10-benzyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2,6-dichlorophenyl] benzenesulfonate (CID 126079478) is [4-(10-benzyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2,6-dichlorophenyl] benzenesulfonate.
What is the SMILES notation for [4-(10-benzyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2,6-dichlorophenyl] benzenesulfonate?
The canonical SMILES for [4-(10-benzyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2,6-dichlorophenyl] benzenesulfonate is CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)C1=C(C(=O)CC(C)(C)C1)C2c1cc(Cl)c(OS(=O)(=O)c2ccccc2)c(Cl)c1.
What is the InChIKey of [4-(10-benzyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2,6-dichlorophenyl] benzenesulfonate?
The InChIKey is VANFYKFCUIWJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35Cl2NO5S/c1-35(2)17-27-32(29(40)19-35)31(23-15-25(37)34(26(38)16-23)44-45(42,43)24-13-9-6-10-14-24)33-28(18-36(3,4)20-30(33)41)39(27)21-22-11-7-5-8-12-22/h5-16,31H,17-21H2,1-4H3.
What are the key properties of [4-(10-benzyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2,6-dichlorophenyl] benzenesulfonate?
[4-(10-benzyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2,6-dichlorophenyl] benzenesulfonate has a molecular weight of 664.65 g/mol, XLogP of 8.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(10-benzyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2,6-dichlorophenyl] benzenesulfonate is sourced from PubChem (CID 126079478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).