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

C11H16N2O5S — CID 29277374

IUPACmethyl 2-[(3-amino-4-methoxyphenyl)sulfonyl-methylamino]acetate
SMILESCOC(=O)CN(C)S(=O)(=O)c1ccc(OC)c(N)c1
InChIInChI=1S/C11H16N2O5S/c1-13(7-11(14)18-3)19(15,16)8-4-5-10(17-2)9(12)6-8/h4-6H,7,12H2,1-3H3
InChIKeyCNTDSHSLYQQHHU-UHFFFAOYSA-N
MW288.33 g/mol
LogP0.07
Rot. Bonds5

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

methyl 2-[(3-amino-4-methoxyphenyl)sulfonyl-methylamino]acetate (PubChem CID 29277374) has the molecular formula C11H16N2O5S and a molecular weight of 288.33 g/mol. Its IUPAC name is methyl 2-[(3-amino-4-methoxyphenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(3-amino-4-methoxyphenyl)sulfonyl-methylamino]acetate
PubChem CID29277374
Molecular FormulaC11H16N2O5S
Molecular Weight288.33 g/mol
Exact Mass288.08
IUPAC Namemethyl 2-[(3-amino-4-methoxyphenyl)sulfonyl-methylamino]acetate
SMILESCOC(=O)CN(C)S(=O)(=O)c1ccc(OC)c(N)c1
InChIInChI=1S/C11H16N2O5S/c1-13(7-11(14)18-3)19(15,16)8-4-5-10(17-2)9(12)6-8/h4-6H,7,12H2,1-3H3
InChIKeyCNTDSHSLYQQHHU-UHFFFAOYSA-N
XLogP0.07
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(3-amino-4-ethylphenyl)sulfonyl-methylamino]acetate
CID 43258543
3-amino-4-methoxy-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60893077
3-amino-N-(2-hydroxy-2-methylpropyl)-4-methoxy-N-methylbenzenesulfonamide
CID 79382417
3-amino-4-methoxy-N-methyl-N-pentylbenzenesulfonamide
CID 43294579
3-amino-4-methoxy-N-methyl-N-(2-methylbutyl)benzenesulfonamide
CID 43295497
methyl 2-[(2-methoxy-5-nitrophenyl)sulfonyl-methylamino]acetate
CID 43408385
methyl 3-[(3-amino-4-methoxyphenyl)sulfonylamino]propanoate
CID 43665935
2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetate
CID 6957292
3-[(3-amino-4-methoxyphenyl)sulfonyl-(3-amino-3-oxopropyl)amino]propanamide
CID 163792004
methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 3685152
methyl 2-[[4-(1-hydroxyethyl)phenyl]sulfonyl-methylamino]acetate
CID 43507226
3-amino-4-methoxy-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 43569766

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-amino-4-methoxyphenyl)sulfonyl-methylamino]acetate?
The IUPAC name of methyl 2-[(3-amino-4-methoxyphenyl)sulfonyl-methylamino]acetate (CID 29277374) is methyl 2-[(3-amino-4-methoxyphenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for methyl 2-[(3-amino-4-methoxyphenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for methyl 2-[(3-amino-4-methoxyphenyl)sulfonyl-methylamino]acetate is COC(=O)CN(C)S(=O)(=O)c1ccc(OC)c(N)c1.
What is the InChIKey of methyl 2-[(3-amino-4-methoxyphenyl)sulfonyl-methylamino]acetate?
The InChIKey is CNTDSHSLYQQHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5S/c1-13(7-11(14)18-3)19(15,16)8-4-5-10(17-2)9(12)6-8/h4-6H,7,12H2,1-3H3.
What are the key properties of methyl 2-[(3-amino-4-methoxyphenyl)sulfonyl-methylamino]acetate?
methyl 2-[(3-amino-4-methoxyphenyl)sulfonyl-methylamino]acetate has a molecular weight of 288.33 g/mol, XLogP of 0.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-amino-4-methoxyphenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 29277374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).