2-[[4-methoxy-3-(methylaminomethyl)benzoyl]amino]ethanesulfonic acid

C12H18N2O5S — CID 163442773

IUPAC2-[[4-methoxy-3-(methylaminomethyl)benzoyl]amino]ethanesulfonic acid
SMILESCNCc1cc(C(=O)NCCS(=O)(=O)O)ccc1OC
InChIInChI=1S/C12H18N2O5S/c1-13-8-10-7-9(3-4-11(10)19-2)12(15)14-5-6-20(16,17)18/h3-4,7,13H,5-6,8H2,1-2H3,(H,14,15)(H,16,17,18)
InChIKeyAZYAKHVEDJETDS-UHFFFAOYSA-N
MW302.35 g/mol
LogP0.03
Rot. Bonds7

About 2-[[4-methoxy-3-(methylaminomethyl)benzoyl]amino]ethanesulfonic acid

2-[[4-methoxy-3-(methylaminomethyl)benzoyl]amino]ethanesulfonic acid (PubChem CID 163442773) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is 2-[[4-methoxy-3-(methylaminomethyl)benzoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[4-methoxy-3-(methylaminomethyl)benzoyl]amino]ethanesulfonic acid
PubChem CID163442773
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name2-[[4-methoxy-3-(methylaminomethyl)benzoyl]amino]ethanesulfonic acid
SMILESCNCc1cc(C(=O)NCCS(=O)(=O)O)ccc1OC
InChIInChI=1S/C12H18N2O5S/c1-13-8-10-7-9(3-4-11(10)19-2)12(15)14-5-6-20(16,17)18/h3-4,7,13H,5-6,8H2,1-2H3,(H,14,15)(H,16,17,18)
InChIKeyAZYAKHVEDJETDS-UHFFFAOYSA-N
XLogP0.03
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[[3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxybenzoyl]amino]ethanesulfonic acid
CID 134562768
3,4-dimethoxy-N-[2-(pentylsulfamoyl)ethyl]benzamide
CID 7618935
1-N,4-N-bis[(2,5-dimethoxyphenyl)methyl]benzene-1,4-dicarboxamide
CID 46542093
4-fluoro-3-methoxy-N-(2-sulfamoylethyl)benzamide
CID 81049854
N-[2-[cyclohexyl(methyl)sulfamoyl]ethyl]-3,4-dimethoxybenzamide
CID 7618708
4-methoxy-N-[3-(methylamino)propyl]-3-(methylsulfamoyl)benzamide;hydrochloride
CID 119432718
3-bromo-N-[2-[(3-bromo-4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide
CID 5120217
N-[2-[2-(dimethylamino)ethylsulfamoyl]ethyl]-3,4-dimethoxybenzamide
CID 7618827
2-(5-acetyl-2-methoxyphenyl)-N-[3-(methylamino)propyl]acetamide;hydrochloride
CID 119429487
3,4-dimethoxy-N-octadecylbenzamide
CID 20530777
N-[2-(cyclohexylsulfamoyl)ethyl]-3,4-dimethoxybenzamide
CID 7618852
4-(3-chlorophenoxy)-3-(methylaminomethyl)-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 24946496

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methoxy-3-(methylaminomethyl)benzoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[4-methoxy-3-(methylaminomethyl)benzoyl]amino]ethanesulfonic acid (CID 163442773) is 2-[[4-methoxy-3-(methylaminomethyl)benzoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[4-methoxy-3-(methylaminomethyl)benzoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[4-methoxy-3-(methylaminomethyl)benzoyl]amino]ethanesulfonic acid is CNCc1cc(C(=O)NCCS(=O)(=O)O)ccc1OC.
What is the InChIKey of 2-[[4-methoxy-3-(methylaminomethyl)benzoyl]amino]ethanesulfonic acid?
The InChIKey is AZYAKHVEDJETDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-13-8-10-7-9(3-4-11(10)19-2)12(15)14-5-6-20(16,17)18/h3-4,7,13H,5-6,8H2,1-2H3,(H,14,15)(H,16,17,18).
What are the key properties of 2-[[4-methoxy-3-(methylaminomethyl)benzoyl]amino]ethanesulfonic acid?
2-[[4-methoxy-3-(methylaminomethyl)benzoyl]amino]ethanesulfonic acid has a molecular weight of 302.35 g/mol, XLogP of 0.03, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methoxy-3-(methylaminomethyl)benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 163442773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).