[3-(dimethylsulfamoyl)phenyl]methyl (2S,4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate

C31H30N2O4S — CID 92961821

IUPAC[3-(dimethylsulfamoyl)phenyl]methyl (2S,4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
SMILESC[C@H]1C/C(=C/c2ccccc2)c2nc3ccccc3c(C(=O)OCc3cccc(S(=O)(=O)N(C)C)c3)c2C1
InChIInChI=1S/C31H30N2O4S/c1-21-16-24(18-22-10-5-4-6-11-22)30-27(17-21)29(26-14-7-8-15-28(26)32-30)31(34)37-20-23-12-9-13-25(19-23)38(35,36)33(2)3/h4-15,18-19,21H,16-17,20H2,1-3H3/b24-18-/t21-/m0/s1
InChIKeySDWIDYVFQWNYGP-JHGYQWQCSA-N
MW526.66 g/mol
LogP5.97
Rot. Bonds6

About [3-(dimethylsulfamoyl)phenyl]methyl (2S,4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate

[3-(dimethylsulfamoyl)phenyl]methyl (2S,4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 92961821) has the molecular formula C31H30N2O4S and a molecular weight of 526.66 g/mol. Its IUPAC name is [3-(dimethylsulfamoyl)phenyl]methyl (2S,4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

Compound Name[3-(dimethylsulfamoyl)phenyl]methyl (2S,4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
PubChem CID92961821
Molecular FormulaC31H30N2O4S
Molecular Weight526.66 g/mol
Exact Mass526.19
IUPAC Name[3-(dimethylsulfamoyl)phenyl]methyl (2S,4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
SMILESC[C@H]1C/C(=C/c2ccccc2)c2nc3ccccc3c(C(=O)OCc3cccc(S(=O)(=O)N(C)C)c3)c2C1
InChIInChI=1S/C31H30N2O4S/c1-21-16-24(18-22-10-5-4-6-11-22)30-27(17-21)29(26-14-7-8-15-28(26)32-30)31(34)37-20-23-12-9-13-25(19-23)38(35,36)33(2)3/h4-15,18-19,21H,16-17,20H2,1-3H3/b24-18-/t21-/m0/s1
InChIKeySDWIDYVFQWNYGP-JHGYQWQCSA-N
XLogP5.97
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.66
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-(dimethylsulfamoyl)phenyl]methyl (2S,4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate with MolForge

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Related Compounds

[3-(dimethylsulfamoyl)phenyl]methyl 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 4040466
phenacyl 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 3929787
[2-(4-ethylphenyl)-2-oxoethyl] 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 5135825
(3,3-dimethyl-2-oxobutyl) (2S,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 7198861
(3,3-dimethyl-2-oxobutyl) 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 5175008
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 3950622
(2R,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 7062766
[2-[bis(2-methoxyethyl)amino]-2-oxoethyl] (2S,4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 92948856
[(1R)-1-cyanoethyl] (2S,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 7198854
[(3R)-2-oxooxolan-3-yl] (2S,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 7278772
4-[(3-fluorophenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 4023473
(4E)-2-methyl-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 45463969

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylsulfamoyl)phenyl]methyl (2S,4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate?
The IUPAC name of [3-(dimethylsulfamoyl)phenyl]methyl (2S,4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate (CID 92961821) is [3-(dimethylsulfamoyl)phenyl]methyl (2S,4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate.
What is the SMILES notation for [3-(dimethylsulfamoyl)phenyl]methyl (2S,4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate?
The canonical SMILES for [3-(dimethylsulfamoyl)phenyl]methyl (2S,4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate is C[C@H]1C/C(=C/c2ccccc2)c2nc3ccccc3c(C(=O)OCc3cccc(S(=O)(=O)N(C)C)c3)c2C1.
What is the InChIKey of [3-(dimethylsulfamoyl)phenyl]methyl (2S,4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate?
The InChIKey is SDWIDYVFQWNYGP-JHGYQWQCSA-N. The full InChI is InChI=1S/C31H30N2O4S/c1-21-16-24(18-22-10-5-4-6-11-22)30-27(17-21)29(26-14-7-8-15-28(26)32-30)31(34)37-20-23-12-9-13-25(19-23)38(35,36)33(2)3/h4-15,18-19,21H,16-17,20H2,1-3H3/b24-18-/t21-/m0/s1.
What are the key properties of [3-(dimethylsulfamoyl)phenyl]methyl (2S,4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate?
[3-(dimethylsulfamoyl)phenyl]methyl (2S,4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 526.66 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylsulfamoyl)phenyl]methyl (2S,4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 92961821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).