5-(4-carboxyphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoic acid

C21H17NO7S — CID 71819717

IUPAC5-(4-carboxyphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc(C(=O)O)cc3)cc2C(=O)O)cc1
InChIInChI=1S/C21H17NO7S/c1-13-2-9-17(10-3-13)30(27,28)22-19-11-8-16(12-18(19)21(25)26)29-15-6-4-14(5-7-15)20(23)24/h2-12,22H,1H3,(H,23,24)(H,25,26)
InChIKeyZZUNAJGLWXHEFZ-UHFFFAOYSA-N
MW427.43 g/mol
LogP3.98
Rot. Bonds7

About 5-(4-carboxyphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoic acid

5-(4-carboxyphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoic acid (PubChem CID 71819717) has the molecular formula C21H17NO7S and a molecular weight of 427.43 g/mol. Its IUPAC name is 5-(4-carboxyphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name5-(4-carboxyphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoic acid
PubChem CID71819717
Molecular FormulaC21H17NO7S
Molecular Weight427.43 g/mol
Exact Mass427.07
IUPAC Name5-(4-carboxyphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc(C(=O)O)cc3)cc2C(=O)O)cc1
InChIInChI=1S/C21H17NO7S/c1-13-2-9-17(10-3-13)30(27,28)22-19-11-8-16(12-18(19)21(25)26)29-15-6-4-14(5-7-15)20(23)24/h2-12,22H,1H3,(H,23,24)(H,25,26)
InChIKeyZZUNAJGLWXHEFZ-UHFFFAOYSA-N
XLogP3.98
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-{[4-(Benzyloxy)phenyl]sulfamoyl}benzoic acid
CID 2369482
2-{[(4-Methylphenyl)sulfonyl]amino}-5-Phenoxybenzoic Acid
CID 71300316
2-{[(4-Methylphenyl)sulfonyl]amino}-4-Phenoxybenzoic Acid
CID 71300317
2-{[(4-Bromo-2-Fluorophenyl)sulfonyl]amino}-5-Phenoxybenzoic Acid
CID 71602807
2-{[(4-Fluorophenyl)sulfonyl]amino}-4,5-dimethoxybenzoic acid
CID 1239984
2-Methyl-5-[[4-(3-methylphenoxy)phenyl]sulfamoyl]benzoic acid
CID 2470819
2-(3-(4-Acetyl-2-(phenylsulfonamido)phenoxy)phenyl)acetic acid
CID 45486095
5-(3-Carboxyphenoxy)-2-(p-tolylsulfonylamino)benzoic acid
CID 58598755
2-(4-Ethoxybenzenesulfonamido)-4,5-dimethoxybenzoic acid
CID 2082583
3-{4-[(4-Methoxyanilino)sulfonyl]phenoxy}benzoic acid
CID 1249025
4-Methoxy-3-[(2-phenylphenyl)sulfamoyl]benzoic acid
CID 2444051
5-(4-Methylphenoxy)-2-(p-tolylsulfonylamino)benzoic acid
CID 72724943

Frequently Asked Questions

What is the IUPAC name of 5-(4-carboxyphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 5-(4-carboxyphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoic acid (CID 71819717) is 5-(4-carboxyphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 5-(4-carboxyphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 5-(4-carboxyphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoic acid is Cc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc(C(=O)O)cc3)cc2C(=O)O)cc1.
What is the InChIKey of 5-(4-carboxyphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoic acid?
The InChIKey is ZZUNAJGLWXHEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO7S/c1-13-2-9-17(10-3-13)30(27,28)22-19-11-8-16(12-18(19)21(25)26)29-15-6-4-14(5-7-15)20(23)24/h2-12,22H,1H3,(H,23,24)(H,25,26).
What are the key properties of 5-(4-carboxyphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoic acid?
5-(4-carboxyphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoic acid has a molecular weight of 427.43 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-carboxyphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 71819717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).