[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate

C20H24N2O4S — CID 11924478

IUPAC[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)COC(=O)c1ccccc1[S@](C)=O
InChIInChI=1S/C20H24N2O4S/c1-21(2)16-11-9-15(10-12-16)13-22(3)19(23)14-26-20(24)17-7-5-6-8-18(17)27(4)25/h5-12H,13-14H2,1-4H3/t27-/m0/s1
InChIKeyZPSGBUOVMORSFU-MHZLTWQESA-N
MW388.49 g/mol
LogP2.31
Rot. Bonds7

About [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate

[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate (PubChem CID 11924478) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate.

Molecular Properties

Compound Name[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
PubChem CID11924478
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)COC(=O)c1ccccc1[S@](C)=O
InChIInChI=1S/C20H24N2O4S/c1-21(2)16-11-9-15(10-12-16)13-22(3)19(23)14-26-20(24)17-7-5-6-8-18(17)27(4)25/h5-12H,13-14H2,1-4H3/t27-/m0/s1
InChIKeyZPSGBUOVMORSFU-MHZLTWQESA-N
XLogP2.31
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-O-[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504869
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11927563
[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate
CID 11926444
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(tetrazol-1-yl)benzoate
CID 55400799
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] naphthalene-2-carboxylate
CID 9018372
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8845193
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 9286288
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 8807876
2-O-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505379
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 9200582
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 9346463
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-[(2-methylbenzoyl)amino]acetate
CID 46607448

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate?
The IUPAC name of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate (CID 11924478) is [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate.
What is the SMILES notation for [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate?
The canonical SMILES for [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate is CN(Cc1ccc(N(C)C)cc1)C(=O)COC(=O)c1ccccc1[S@](C)=O.
What is the InChIKey of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate?
The InChIKey is ZPSGBUOVMORSFU-MHZLTWQESA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-21(2)16-11-9-15(10-12-16)13-22(3)19(23)14-26-20(24)17-7-5-6-8-18(17)27(4)25/h5-12H,13-14H2,1-4H3/t27-/m0/s1.
What are the key properties of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate?
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate has a molecular weight of 388.49 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate is sourced from PubChem (CID 11924478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).