5-[(2-carboxyphenyl)sulfamoyl]-2-(3-carboxypropylamino)benzoic acid

C18H18N2O8S — CID 2255695

IUPAC5-[(2-carboxyphenyl)sulfamoyl]-2-(3-carboxypropylamino)benzoic acid
SMILESO=C(O)CCCNc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1C(=O)O
InChIInChI=1S/C18H18N2O8S/c21-16(22)6-3-9-19-14-8-7-11(10-13(14)18(25)26)29(27,28)20-15-5-2-1-4-12(15)17(23)24/h1-2,4-5,7-8,10,19-20H,3,6,9H2,(H,21,22)(H,23,24)(H,25,26)
InChIKeyLJPZARGEVWUBRZ-UHFFFAOYSA-N
MW422.42 g/mol
LogP2.16
Rot. Bonds10

About 5-[(2-carboxyphenyl)sulfamoyl]-2-(3-carboxypropylamino)benzoic acid

5-[(2-carboxyphenyl)sulfamoyl]-2-(3-carboxypropylamino)benzoic acid (PubChem CID 2255695) has the molecular formula C18H18N2O8S and a molecular weight of 422.42 g/mol. Its IUPAC name is 5-[(2-carboxyphenyl)sulfamoyl]-2-(3-carboxypropylamino)benzoic acid.

Molecular Properties

Compound Name5-[(2-carboxyphenyl)sulfamoyl]-2-(3-carboxypropylamino)benzoic acid
PubChem CID2255695
Molecular FormulaC18H18N2O8S
Molecular Weight422.42 g/mol
Exact Mass422.08
IUPAC Name5-[(2-carboxyphenyl)sulfamoyl]-2-(3-carboxypropylamino)benzoic acid
SMILESO=C(O)CCCNc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1C(=O)O
InChIInChI=1S/C18H18N2O8S/c21-16(22)6-3-9-19-14-8-7-11(10-13(14)18(25)26)29(27,28)20-15-5-2-1-4-12(15)17(23)24/h1-2,4-5,7-8,10,19-20H,3,6,9H2,(H,21,22)(H,23,24)(H,25,26)
InChIKeyLJPZARGEVWUBRZ-UHFFFAOYSA-N
XLogP2.16
TPSA170.10 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 52.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Phthalylsulfacetamide
CID 8574
2-(4-Morpholinyl)-5-(1-piperidinylsulfonyl)benzoic acid
CID 2433199
2-(((3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl)carbonyl)amino)benzoic acid
CID 24941254
2-(((4-Bromo-3-(diethylsulfamoyl)phenyl)carbonyl)amino)benzoic acid
CID 1121782
Benzoic acid, 2-((phenylsulfonyl)amino)-
CID 36941
2-Hydroxy-6-[(3-methylphenyl)sulfamoyl]quinoline-4-carboxylic acid
CID 2396440
5-(Piperidine-1-sulfonyl)-2-(pyrrolidin-1-yl)benzoic acid
CID 2565885
3-(1,2,3,4-Tetrahydroquinoline-1-sulfonyl)benzoic acid
CID 2315499
3-(Allyl-Phenyl-Sulfamoyl)-Benzoic Acid
CID 2386003
3-[Benzyl(phenyl)sulfamoyl]benzoic acid
CID 2389222
Benzoic acid, 2-(ethylamino)-5-sulfo-
CID 67063
2-(3,5-Dimethylpiperidino)-5-[(phenylsulfonyl)amino]benzoic acid
CID 2804709

Frequently Asked Questions

What is the IUPAC name of 5-[(2-carboxyphenyl)sulfamoyl]-2-(3-carboxypropylamino)benzoic acid?
The IUPAC name of 5-[(2-carboxyphenyl)sulfamoyl]-2-(3-carboxypropylamino)benzoic acid (CID 2255695) is 5-[(2-carboxyphenyl)sulfamoyl]-2-(3-carboxypropylamino)benzoic acid.
What is the SMILES notation for 5-[(2-carboxyphenyl)sulfamoyl]-2-(3-carboxypropylamino)benzoic acid?
The canonical SMILES for 5-[(2-carboxyphenyl)sulfamoyl]-2-(3-carboxypropylamino)benzoic acid is O=C(O)CCCNc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1C(=O)O.
What is the InChIKey of 5-[(2-carboxyphenyl)sulfamoyl]-2-(3-carboxypropylamino)benzoic acid?
The InChIKey is LJPZARGEVWUBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O8S/c21-16(22)6-3-9-19-14-8-7-11(10-13(14)18(25)26)29(27,28)20-15-5-2-1-4-12(15)17(23)24/h1-2,4-5,7-8,10,19-20H,3,6,9H2,(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 5-[(2-carboxyphenyl)sulfamoyl]-2-(3-carboxypropylamino)benzoic acid?
5-[(2-carboxyphenyl)sulfamoyl]-2-(3-carboxypropylamino)benzoic acid has a molecular weight of 422.42 g/mol, XLogP of 2.16, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-carboxyphenyl)sulfamoyl]-2-(3-carboxypropylamino)benzoic acid is sourced from PubChem (CID 2255695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).