methyl 2-[(3-amino-2,5-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate

C14H22N2O4S — CID 79885046

IUPACmethyl 2-[(3-amino-2,5-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(C)C)S(=O)(=O)c1cc(C)cc(N)c1C
InChIInChI=1S/C14H22N2O4S/c1-9(2)16(8-14(17)20-5)21(18,19)13-7-10(3)6-12(15)11(13)4/h6-7,9H,8,15H2,1-5H3
InChIKeySDYNAAPCAJZHSN-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.46
Rot. Bonds5

About methyl 2-[(3-amino-2,5-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate

methyl 2-[(3-amino-2,5-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate (PubChem CID 79885046) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is methyl 2-[(3-amino-2,5-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(3-amino-2,5-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate
PubChem CID79885046
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Namemethyl 2-[(3-amino-2,5-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(C)C)S(=O)(=O)c1cc(C)cc(N)c1C
InChIInChI=1S/C14H22N2O4S/c1-9(2)16(8-14(17)20-5)21(18,19)13-7-10(3)6-12(15)11(13)4/h6-7,9H,8,15H2,1-5H3
InChIKeySDYNAAPCAJZHSN-UHFFFAOYSA-N
XLogP1.46
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 ≤ 51.46
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

methyl 2-[(5-amino-2,3-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate
CID 61106640
methyl 2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]acetate
CID 54942029
methyl 2-[(3-amino-5-bromo-2-methylphenyl)sulfonyl-methylamino]acetate
CID 114378745
ethyl 2-[(2,5-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate
CID 61021456
ethyl 2-[(2-amino-4-fluorophenyl)sulfonyl-propan-2-ylamino]acetate
CID 61127209
methyl 2-[propan-2-yl(sulfamoyl)amino]acetate
CID 61074091
methyl 2-[(2-amino-4-methylphenyl)sulfonyl-ethylamino]acetate
CID 54998555
3-amino-N-[(2S)-2-hydroxypropyl]-2,5-dimethylbenzenesulfonamide
CID 107213362
3-amino-5-chloro-N-(2-hydroxyethyl)-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 114378967
3-amino-N-ethyl-2,5-dimethyl-N-(2-methylbutyl)benzenesulfonamide
CID 79889083
3-amino-N-(1-cyanopropan-2-yl)-N,2,5-trimethylbenzenesulfonamide
CID 79889751
2-[(3-amino-5-chloro-2-methylphenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide
CID 114379201

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-amino-2,5-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate?
The IUPAC name of methyl 2-[(3-amino-2,5-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate (CID 79885046) is methyl 2-[(3-amino-2,5-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate.
What is the SMILES notation for methyl 2-[(3-amino-2,5-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate?
The canonical SMILES for methyl 2-[(3-amino-2,5-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate is COC(=O)CN(C(C)C)S(=O)(=O)c1cc(C)cc(N)c1C.
What is the InChIKey of methyl 2-[(3-amino-2,5-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate?
The InChIKey is SDYNAAPCAJZHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-9(2)16(8-14(17)20-5)21(18,19)13-7-10(3)6-12(15)11(13)4/h6-7,9H,8,15H2,1-5H3.
What are the key properties of methyl 2-[(3-amino-2,5-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate?
methyl 2-[(3-amino-2,5-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate has a molecular weight of 314.41 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-amino-2,5-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate is sourced from PubChem (CID 79885046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).