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'}

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Related Compounds

Cgs 22652
CID 131717
8-[(4-fluorophenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic Acid
CID 9803080
3-Ethyl-2-methyl-6-(pyridine-2-sulfonamido)benzoic acid
CID 23647779
8-(4-Chloro-benzenesulfonylamino)-4-[3-(4-methyl-pyridin-3-yl)-propyl]-octanoic acid
CID 10027568
4-(3-Pyridin-3-yl-propyl)-8-(toluene-4-sulfonylamino)-octanoic acid
CID 10432964
4-[(Pyridin-3-ylmethyl)-sulfamoyl]-benzoic acid
CID 764036
3-[[4-(Pyridin-4-ylmethyl)phenyl]sulfamoyl]benzoic acid
CID 4848534
4-[(4-Pyridin-2-ylpiperazin-1-yl)sulfonyl]benzoic acid
CID 6462902
8-(4-Chloro-benzenesulfonylamino)-2-(5-pyridin-3-yl-pentyl)-octanoic acid
CID 9982645
8-[[4-(Trifluoromethyl)phenyl]sulfonylamino]-4-[3-(3-pyridinyl)propyl]octanoic acid
CID 10005641
8-(4-Chloro-benzenesulfonylamino)-7-pyridin-3-yl-octanoic acid
CID 10047212
8-(4-Chloro-benzenesulfonylamino)-4-(3-pyridin-3-yl-propyl)-octanoic acid
CID 10072583

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).