4-[(7-carboxy-2-pyridin-3-ylheptyl)sulfamoyl]benzoic acid

C20H24N2O6S — CID 10432271

IUPAC4-[(7-carboxy-2-pyridin-3-ylheptyl)sulfamoyl]benzoic acid
SMILESO=C(O)CCCCCC(CNS(=O)(=O)c1ccc(C(=O)O)cc1)c1cccnc1
InChIInChI=1S/C20H24N2O6S/c23-19(24)7-3-1-2-5-17(16-6-4-12-21-13-16)14-22-29(27,28)18-10-8-15(9-11-18)20(25)26/h4,6,8-13,17,22H,1-3,5,7,14H2,(H,23,24)(H,25,26)
InChIKeyHXTJXSKYENGGNJ-UHFFFAOYSA-N
MW420.49 g/mol
LogP2.88
Rot. Bonds12

About 4-[(7-carboxy-2-pyridin-3-ylheptyl)sulfamoyl]benzoic acid

4-[(7-carboxy-2-pyridin-3-ylheptyl)sulfamoyl]benzoic acid (PubChem CID 10432271) has the molecular formula C20H24N2O6S and a molecular weight of 420.49 g/mol. Its IUPAC name is 4-[(7-carboxy-2-pyridin-3-ylheptyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(7-carboxy-2-pyridin-3-ylheptyl)sulfamoyl]benzoic acid
PubChem CID10432271
Molecular FormulaC20H24N2O6S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC Name4-[(7-carboxy-2-pyridin-3-ylheptyl)sulfamoyl]benzoic acid
SMILESO=C(O)CCCCCC(CNS(=O)(=O)c1ccc(C(=O)O)cc1)c1cccnc1
InChIInChI=1S/C20H24N2O6S/c23-19(24)7-3-1-2-5-17(16-6-4-12-21-13-16)14-22-29(27,28)18-10-8-15(9-11-18)20(25)26/h4,6,8-13,17,22H,1-3,5,7,14H2,(H,23,24)(H,25,26)
InChIKeyHXTJXSKYENGGNJ-UHFFFAOYSA-N
XLogP2.88
TPSA133.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 4-[(7-carboxy-2-pyridin-3-ylheptyl)sulfamoyl]benzoic acid?
The IUPAC name of 4-[(7-carboxy-2-pyridin-3-ylheptyl)sulfamoyl]benzoic acid (CID 10432271) is 4-[(7-carboxy-2-pyridin-3-ylheptyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[(7-carboxy-2-pyridin-3-ylheptyl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-[(7-carboxy-2-pyridin-3-ylheptyl)sulfamoyl]benzoic acid is O=C(O)CCCCCC(CNS(=O)(=O)c1ccc(C(=O)O)cc1)c1cccnc1.
What is the InChIKey of 4-[(7-carboxy-2-pyridin-3-ylheptyl)sulfamoyl]benzoic acid?
The InChIKey is HXTJXSKYENGGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6S/c23-19(24)7-3-1-2-5-17(16-6-4-12-21-13-16)14-22-29(27,28)18-10-8-15(9-11-18)20(25)26/h4,6,8-13,17,22H,1-3,5,7,14H2,(H,23,24)(H,25,26).
What are the key properties of 4-[(7-carboxy-2-pyridin-3-ylheptyl)sulfamoyl]benzoic acid?
4-[(7-carboxy-2-pyridin-3-ylheptyl)sulfamoyl]benzoic acid has a molecular weight of 420.49 g/mol, XLogP of 2.88, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-carboxy-2-pyridin-3-ylheptyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 10432271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).