methyl 2-[(3-amino-4-ethylphenyl)sulfonyl-methylamino]acetate

C12H18N2O4S — CID 43258543

IUPACmethyl 2-[(3-amino-4-ethylphenyl)sulfonyl-methylamino]acetate
SMILESCCc1ccc(S(=O)(=O)N(C)CC(=O)OC)cc1N
InChIInChI=1S/C12H18N2O4S/c1-4-9-5-6-10(7-11(9)13)19(16,17)14(2)8-12(15)18-3/h5-7H,4,8,13H2,1-3H3
InChIKeyWMBAJEGMKDPIKK-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.62
Rot. Bonds5

About methyl 2-[(3-amino-4-ethylphenyl)sulfonyl-methylamino]acetate

methyl 2-[(3-amino-4-ethylphenyl)sulfonyl-methylamino]acetate (PubChem CID 43258543) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is methyl 2-[(3-amino-4-ethylphenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(3-amino-4-ethylphenyl)sulfonyl-methylamino]acetate
PubChem CID43258543
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Namemethyl 2-[(3-amino-4-ethylphenyl)sulfonyl-methylamino]acetate
SMILESCCc1ccc(S(=O)(=O)N(C)CC(=O)OC)cc1N
InChIInChI=1S/C12H18N2O4S/c1-4-9-5-6-10(7-11(9)13)19(16,17)14(2)8-12(15)18-3/h5-7H,4,8,13H2,1-3H3
InChIKeyWMBAJEGMKDPIKK-UHFFFAOYSA-N
XLogP0.62
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.62
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-[(3-amino-4-methoxyphenyl)sulfonyl-methylamino]acetate
CID 29277374
methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 3685152
3-amino-4-ethyl-N-methyl-N-[(2-methylfuran-3-yl)methyl]benzenesulfonamide
CID 61426284
3-amino-N-(cyclobutylmethyl)-4-ethyl-N-methylbenzenesulfonamide
CID 62860940
3-amino-N-benzyl-4-ethyl-N-methylbenzenesulfonamide
CID 43257998
methyl 2-[[4-(1-hydroxyethyl)phenyl]sulfonyl-methylamino]acetate
CID 43507226
3-amino-4-ethyl-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 43257148
methyl 2-[[3-cyano-4-(dimethylamino)phenyl]sulfonyl-methylamino]acetate
CID 59847681
methyl 2-[(5-amino-2-bromophenyl)sulfonyl-methylamino]acetate
CID 65202048
3-amino-4-ethyl-N-(furan-2-ylmethyl)-N-methylbenzenesulfonamide
CID 43526678
3-amino-N-(3,3-dimethylbutan-2-yl)-4-ethyl-N-methylbenzenesulfonamide
CID 61112938
3-amino-N-cyclohexyl-4-ethyl-N-methylbenzenesulfonamide
CID 43257349

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-amino-4-ethylphenyl)sulfonyl-methylamino]acetate?
The IUPAC name of methyl 2-[(3-amino-4-ethylphenyl)sulfonyl-methylamino]acetate (CID 43258543) is methyl 2-[(3-amino-4-ethylphenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for methyl 2-[(3-amino-4-ethylphenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for methyl 2-[(3-amino-4-ethylphenyl)sulfonyl-methylamino]acetate is CCc1ccc(S(=O)(=O)N(C)CC(=O)OC)cc1N.
What is the InChIKey of methyl 2-[(3-amino-4-ethylphenyl)sulfonyl-methylamino]acetate?
The InChIKey is WMBAJEGMKDPIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-4-9-5-6-10(7-11(9)13)19(16,17)14(2)8-12(15)18-3/h5-7H,4,8,13H2,1-3H3.
What are the key properties of methyl 2-[(3-amino-4-ethylphenyl)sulfonyl-methylamino]acetate?
methyl 2-[(3-amino-4-ethylphenyl)sulfonyl-methylamino]acetate has a molecular weight of 286.35 g/mol, XLogP of 0.62, 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-4-ethylphenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 43258543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).