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

C20H25ClN2O6S — CID 45262200

IUPAC4-[(7-carboxy-2-pyridin-3-ylheptyl)sulfamoyl]benzoic acid;hydrochloride
SMILESCl.O=C(O)CCCCCC(CNS(=O)(=O)c1ccc(C(=O)O)cc1)c1cccnc1
InChIInChI=1S/C20H24N2O6S.ClH/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);1H
InChIKeyXRDWYWQTOHNEPE-UHFFFAOYSA-N
MW456.95 g/mol
LogP3.30
Rot. Bonds12

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

4-[(7-carboxy-2-pyridin-3-ylheptyl)sulfamoyl]benzoic acid;hydrochloride (PubChem CID 45262200) has the molecular formula C20H25ClN2O6S and a molecular weight of 456.95 g/mol. Its IUPAC name is 4-[(7-carboxy-2-pyridin-3-ylheptyl)sulfamoyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[(7-carboxy-2-pyridin-3-ylheptyl)sulfamoyl]benzoic acid;hydrochloride
PubChem CID45262200
Molecular FormulaC20H25ClN2O6S
Molecular Weight456.95 g/mol
Exact Mass456.11
IUPAC Name4-[(7-carboxy-2-pyridin-3-ylheptyl)sulfamoyl]benzoic acid;hydrochloride
SMILESCl.O=C(O)CCCCCC(CNS(=O)(=O)c1ccc(C(=O)O)cc1)c1cccnc1
InChIInChI=1S/C20H24N2O6S.ClH/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);1H
InChIKeyXRDWYWQTOHNEPE-UHFFFAOYSA-N
XLogP3.30
TPSA133.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.95
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(7-carboxy-2-pyridin-3-ylheptyl)sulfamoyl]benzoic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(7-carboxy-2-pyridin-3-ylheptyl)sulfamoyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[(7-carboxy-2-pyridin-3-ylheptyl)sulfamoyl]benzoic acid;hydrochloride (CID 45262200) is 4-[(7-carboxy-2-pyridin-3-ylheptyl)sulfamoyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[(7-carboxy-2-pyridin-3-ylheptyl)sulfamoyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[(7-carboxy-2-pyridin-3-ylheptyl)sulfamoyl]benzoic acid;hydrochloride is Cl.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;hydrochloride?
The InChIKey is XRDWYWQTOHNEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6S.ClH/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);1H.
What are the key properties of 4-[(7-carboxy-2-pyridin-3-ylheptyl)sulfamoyl]benzoic acid;hydrochloride?
4-[(7-carboxy-2-pyridin-3-ylheptyl)sulfamoyl]benzoic acid;hydrochloride has a molecular weight of 456.95 g/mol, XLogP of 3.30, 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;hydrochloride is sourced from PubChem (CID 45262200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).