3-[6-(dimethylamino)-3-pyridinyl]-5-(2-methoxyethylsulfamoyl)benzoic acid

C17H21N3O5S — CID 56862344

IUPAC3-[6-(dimethylamino)-3-pyridinyl]-5-(2-methoxyethylsulfamoyl)benzoic acid
SMILESCOCCNS(=O)(=O)c1cc(C(=O)O)cc(-c2ccc(N(C)C)nc2)c1
InChIInChI=1S/C17H21N3O5S/c1-20(2)16-5-4-12(11-18-16)13-8-14(17(21)22)10-15(9-13)26(23,24)19-6-7-25-3/h4-5,8-11,19H,6-7H2,1-3H3,(H,21,22)
InChIKeyBVKSRDVGEWACJD-UHFFFAOYSA-N
MW379.44 g/mol
LogP1.44
Rot. Bonds8

About 3-[6-(dimethylamino)-3-pyridinyl]-5-(2-methoxyethylsulfamoyl)benzoic acid

3-[6-(dimethylamino)-3-pyridinyl]-5-(2-methoxyethylsulfamoyl)benzoic acid (PubChem CID 56862344) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is 3-[6-(dimethylamino)-3-pyridinyl]-5-(2-methoxyethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-[6-(dimethylamino)-3-pyridinyl]-5-(2-methoxyethylsulfamoyl)benzoic acid
PubChem CID56862344
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC Name3-[6-(dimethylamino)-3-pyridinyl]-5-(2-methoxyethylsulfamoyl)benzoic acid
SMILESCOCCNS(=O)(=O)c1cc(C(=O)O)cc(-c2ccc(N(C)C)nc2)c1
InChIInChI=1S/C17H21N3O5S/c1-20(2)16-5-4-12(11-18-16)13-8-14(17(21)22)10-15(9-13)26(23,24)19-6-7-25-3/h4-5,8-11,19H,6-7H2,1-3H3,(H,21,22)
InChIKeyBVKSRDVGEWACJD-UHFFFAOYSA-N
XLogP1.44
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(dimethylamino)-3-pyridinyl]-5-(2-methoxyethylsulfamoyl)benzoic acid?
The IUPAC name of 3-[6-(dimethylamino)-3-pyridinyl]-5-(2-methoxyethylsulfamoyl)benzoic acid (CID 56862344) is 3-[6-(dimethylamino)-3-pyridinyl]-5-(2-methoxyethylsulfamoyl)benzoic acid.
What is the SMILES notation for 3-[6-(dimethylamino)-3-pyridinyl]-5-(2-methoxyethylsulfamoyl)benzoic acid?
The canonical SMILES for 3-[6-(dimethylamino)-3-pyridinyl]-5-(2-methoxyethylsulfamoyl)benzoic acid is COCCNS(=O)(=O)c1cc(C(=O)O)cc(-c2ccc(N(C)C)nc2)c1.
What is the InChIKey of 3-[6-(dimethylamino)-3-pyridinyl]-5-(2-methoxyethylsulfamoyl)benzoic acid?
The InChIKey is BVKSRDVGEWACJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-20(2)16-5-4-12(11-18-16)13-8-14(17(21)22)10-15(9-13)26(23,24)19-6-7-25-3/h4-5,8-11,19H,6-7H2,1-3H3,(H,21,22).
What are the key properties of 3-[6-(dimethylamino)-3-pyridinyl]-5-(2-methoxyethylsulfamoyl)benzoic acid?
3-[6-(dimethylamino)-3-pyridinyl]-5-(2-methoxyethylsulfamoyl)benzoic acid has a molecular weight of 379.44 g/mol, XLogP of 1.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(dimethylamino)-3-pyridinyl]-5-(2-methoxyethylsulfamoyl)benzoic acid is sourced from PubChem (CID 56862344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).