ethyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethylamino]-2-oxoacetate

C16H24N2O5S — CID 143632031

IUPACethyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCCN(C)S(=O)c1c(C)cc(OC)cc1C
InChIInChI=1S/C16H24N2O5S/c1-6-23-16(20)15(19)17-7-8-18(4)24(21)14-11(2)9-13(22-5)10-12(14)3/h9-10H,6-8H2,1-5H3,(H,17,19)
InChIKeyLNABNFYVNINFCQ-UHFFFAOYSA-N
MW356.44 g/mol
LogP0.95
Rot. Bonds7

About ethyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethylamino]-2-oxoacetate

ethyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethylamino]-2-oxoacetate (PubChem CID 143632031) has the molecular formula C16H24N2O5S and a molecular weight of 356.44 g/mol. Its IUPAC name is ethyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethylamino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethylamino]-2-oxoacetate
PubChem CID143632031
Molecular FormulaC16H24N2O5S
Molecular Weight356.44 g/mol
Exact Mass356.14
IUPAC Nameethyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCCN(C)S(=O)c1c(C)cc(OC)cc1C
InChIInChI=1S/C16H24N2O5S/c1-6-23-16(20)15(19)17-7-8-18(4)24(21)14-11(2)9-13(22-5)10-12(14)3/h9-10H,6-8H2,1-5H3,(H,17,19)
InChIKeyLNABNFYVNINFCQ-UHFFFAOYSA-N
XLogP0.95
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethylamino]-2-oxoacetate 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

ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanoate
CID 143749576
methyl 2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetate
CID 143749579
N-[[4-[[4-(dimethylamino)piperidin-1-yl]methyl]cyclohexyl]methyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide
CID 143632079
ethyl 2-[2-[ethyl(methyl)amino]ethylamino]-2-oxoacetate
CID 62635568
4-(dimethylamino)-N-[4-[3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanoylamino]phenyl]butanamide
CID 143632262
N-cyclohexyl-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide
CID 143632213
ethyl 4-[[[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]acetyl]-methylamino]methyl]benzoate
CID 143632740
N-[4-[[4-(dimethylamino)cyclohexyl]amino]cyclohexyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide
CID 143632303
N-[[4-[(cyclopentylamino)methyl]cyclohexyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide
CID 143761679
N-[[4-(carbamoylamino)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide
CID 143631952
methyl 5-[[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]methyl]-1,3,4-thiadiazole-2-carboxylate
CID 90901468
N-[[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide
CID 143632490

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethylamino]-2-oxoacetate?
The IUPAC name of ethyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethylamino]-2-oxoacetate (CID 143632031) is ethyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethylamino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethylamino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethylamino]-2-oxoacetate is CCOC(=O)C(=O)NCCN(C)S(=O)c1c(C)cc(OC)cc1C.
What is the InChIKey of ethyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethylamino]-2-oxoacetate?
The InChIKey is LNABNFYVNINFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5S/c1-6-23-16(20)15(19)17-7-8-18(4)24(21)14-11(2)9-13(22-5)10-12(14)3/h9-10H,6-8H2,1-5H3,(H,17,19).
What are the key properties of ethyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethylamino]-2-oxoacetate?
ethyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethylamino]-2-oxoacetate has a molecular weight of 356.44 g/mol, XLogP of 0.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethylamino]-2-oxoacetate is sourced from PubChem (CID 143632031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).