ethyl 2-[(3-amino-2,5,6-trimethylphenyl)sulfonyl-methylamino]acetate

C14H22N2O4S — CID 106504662

IUPACethyl 2-[(3-amino-2,5,6-trimethylphenyl)sulfonyl-methylamino]acetate
SMILESCCOC(=O)CN(C)S(=O)(=O)c1c(C)c(C)cc(N)c1C
InChIInChI=1S/C14H22N2O4S/c1-6-20-13(17)8-16(5)21(18,19)14-10(3)9(2)7-12(15)11(14)4/h7H,6,8,15H2,1-5H3
InChIKeyZGNBBWRAGSZSOA-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.38
Rot. Bonds5

About ethyl 2-[(3-amino-2,5,6-trimethylphenyl)sulfonyl-methylamino]acetate

ethyl 2-[(3-amino-2,5,6-trimethylphenyl)sulfonyl-methylamino]acetate (PubChem CID 106504662) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is ethyl 2-[(3-amino-2,5,6-trimethylphenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-amino-2,5,6-trimethylphenyl)sulfonyl-methylamino]acetate
PubChem CID106504662
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Nameethyl 2-[(3-amino-2,5,6-trimethylphenyl)sulfonyl-methylamino]acetate
SMILESCCOC(=O)CN(C)S(=O)(=O)c1c(C)c(C)cc(N)c1C
InChIInChI=1S/C14H22N2O4S/c1-6-20-13(17)8-16(5)21(18,19)14-10(3)9(2)7-12(15)11(14)4/h7H,6,8,15H2,1-5H3
InChIKeyZGNBBWRAGSZSOA-UHFFFAOYSA-N
XLogP1.38
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(2-amino-3,6-dimethylphenyl)sulfonyl-methylamino]acetate
CID 103171371
ethyl 2-[(3-amino-5-chloro-2-methylphenyl)sulfonyl-methylamino]acetate
CID 114379371
3-amino-N,2,5,6-tetramethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 106505023
3-amino-N-(2-cyanoethyl)-N,2,5,6-tetramethylbenzenesulfonamide
CID 106503686
3-amino-N-[(3-hydroxycyclobutyl)methyl]-N,2,5,6-tetramethylbenzenesulfonamide
CID 106505055
ethyl 2-[(5-amino-2,3-difluorophenyl)sulfonyl-methylamino]acetate
CID 65020877
3-amino-N-(2-hydroxyethyl)-2,5,6-trimethyl-N-propylbenzenesulfonamide
CID 106504018
ethyl 2-[(2,5-dimethylthiophen-3-yl)sulfonyl-methylamino]acetate
CID 55007949
ethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 60731070
3-amino-N-cyclopentyl-N,2,5,6-tetramethylbenzenesulfonamide
CID 106503761
4-[(2-ethoxy-2-oxoethyl)-methylsulfamoyl]-5-methylfuran-2-carboxylic acid
CID 62805395
methyl 2-[(3-amino-5-bromo-2-methylphenyl)sulfonyl-methylamino]acetate
CID 114378745

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-amino-2,5,6-trimethylphenyl)sulfonyl-methylamino]acetate?
The IUPAC name of ethyl 2-[(3-amino-2,5,6-trimethylphenyl)sulfonyl-methylamino]acetate (CID 106504662) is ethyl 2-[(3-amino-2,5,6-trimethylphenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for ethyl 2-[(3-amino-2,5,6-trimethylphenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for ethyl 2-[(3-amino-2,5,6-trimethylphenyl)sulfonyl-methylamino]acetate is CCOC(=O)CN(C)S(=O)(=O)c1c(C)c(C)cc(N)c1C.
What is the InChIKey of ethyl 2-[(3-amino-2,5,6-trimethylphenyl)sulfonyl-methylamino]acetate?
The InChIKey is ZGNBBWRAGSZSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-6-20-13(17)8-16(5)21(18,19)14-10(3)9(2)7-12(15)11(14)4/h7H,6,8,15H2,1-5H3.
What are the key properties of ethyl 2-[(3-amino-2,5,6-trimethylphenyl)sulfonyl-methylamino]acetate?
ethyl 2-[(3-amino-2,5,6-trimethylphenyl)sulfonyl-methylamino]acetate has a molecular weight of 314.41 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-amino-2,5,6-trimethylphenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 106504662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).