3-amino-4-[2-(3,4-dimethoxyphenyl)ethyl]-5-sulfamoylbenzoic acid

C17H20N2O6S — CID 3055089

IUPAC3-amino-4-[2-(3,4-dimethoxyphenyl)ethyl]-5-sulfamoylbenzoic acid
SMILESCOc1ccc(CCc2c(N)cc(C(=O)O)cc2S(N)(=O)=O)cc1OC
InChIInChI=1S/C17H20N2O6S/c1-24-14-6-4-10(7-15(14)25-2)3-5-12-13(18)8-11(17(20)21)9-16(12)26(19,22)23/h4,6-9H,3,5,18H2,1-2H3,(H,20,21)(H2,19,22,23)
InChIKeyOHAYZVMZWCYAKY-UHFFFAOYSA-N
MW380.42 g/mol
LogP1.42
Rot. Bonds7

About 3-amino-4-[2-(3,4-dimethoxyphenyl)ethyl]-5-sulfamoylbenzoic acid

3-amino-4-[2-(3,4-dimethoxyphenyl)ethyl]-5-sulfamoylbenzoic acid (PubChem CID 3055089) has the molecular formula C17H20N2O6S and a molecular weight of 380.42 g/mol. Its IUPAC name is 3-amino-4-[2-(3,4-dimethoxyphenyl)ethyl]-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name3-amino-4-[2-(3,4-dimethoxyphenyl)ethyl]-5-sulfamoylbenzoic acid
PubChem CID3055089
Molecular FormulaC17H20N2O6S
Molecular Weight380.42 g/mol
Exact Mass380.10
IUPAC Name3-amino-4-[2-(3,4-dimethoxyphenyl)ethyl]-5-sulfamoylbenzoic acid
SMILESCOc1ccc(CCc2c(N)cc(C(=O)O)cc2S(N)(=O)=O)cc1OC
InChIInChI=1S/C17H20N2O6S/c1-24-14-6-4-10(7-15(14)25-2)3-5-12-13(18)8-11(17(20)21)9-16(12)26(19,22)23/h4,6-9H,3,5,18H2,1-2H3,(H,20,21)(H2,19,22,23)
InChIKeyOHAYZVMZWCYAKY-UHFFFAOYSA-N
XLogP1.42
TPSA141.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-(3,4-dimethoxyphenyl)ethyl]-5-sulfamoylbenzoic acid?
The IUPAC name of 3-amino-4-[2-(3,4-dimethoxyphenyl)ethyl]-5-sulfamoylbenzoic acid (CID 3055089) is 3-amino-4-[2-(3,4-dimethoxyphenyl)ethyl]-5-sulfamoylbenzoic acid.
What is the SMILES notation for 3-amino-4-[2-(3,4-dimethoxyphenyl)ethyl]-5-sulfamoylbenzoic acid?
The canonical SMILES for 3-amino-4-[2-(3,4-dimethoxyphenyl)ethyl]-5-sulfamoylbenzoic acid is COc1ccc(CCc2c(N)cc(C(=O)O)cc2S(N)(=O)=O)cc1OC.
What is the InChIKey of 3-amino-4-[2-(3,4-dimethoxyphenyl)ethyl]-5-sulfamoylbenzoic acid?
The InChIKey is OHAYZVMZWCYAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O6S/c1-24-14-6-4-10(7-15(14)25-2)3-5-12-13(18)8-11(17(20)21)9-16(12)26(19,22)23/h4,6-9H,3,5,18H2,1-2H3,(H,20,21)(H2,19,22,23).
What are the key properties of 3-amino-4-[2-(3,4-dimethoxyphenyl)ethyl]-5-sulfamoylbenzoic acid?
3-amino-4-[2-(3,4-dimethoxyphenyl)ethyl]-5-sulfamoylbenzoic acid has a molecular weight of 380.42 g/mol, XLogP of 1.42, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-(3,4-dimethoxyphenyl)ethyl]-5-sulfamoylbenzoic acid is sourced from PubChem (CID 3055089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).