5-(3-carboxyphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoic acid

C21H17NO7S — CID 58598755

IUPAC5-(3-carboxyphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(Oc3cccc(C(=O)O)c3)cc2C(=O)O)cc1
InChIInChI=1S/C21H17NO7S/c1-13-5-8-17(9-6-13)30(27,28)22-19-10-7-16(12-18(19)21(25)26)29-15-4-2-3-14(11-15)20(23)24/h2-12,22H,1H3,(H,23,24)(H,25,26)
InChIKeyCDAJQEYZNBDAGB-UHFFFAOYSA-N
MW427.43 g/mol
LogP3.98
Rot. Bonds7

About 5-(3-carboxyphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoic acid

5-(3-carboxyphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoic acid (PubChem CID 58598755) has the molecular formula C21H17NO7S and a molecular weight of 427.43 g/mol. Its IUPAC name is 5-(3-carboxyphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name5-(3-carboxyphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoic acid
PubChem CID58598755
Molecular FormulaC21H17NO7S
Molecular Weight427.43 g/mol
Exact Mass427.07
IUPAC Name5-(3-carboxyphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(Oc3cccc(C(=O)O)c3)cc2C(=O)O)cc1
InChIInChI=1S/C21H17NO7S/c1-13-5-8-17(9-6-13)30(27,28)22-19-10-7-16(12-18(19)21(25)26)29-15-4-2-3-14(11-15)20(23)24/h2-12,22H,1H3,(H,23,24)(H,25,26)
InChIKeyCDAJQEYZNBDAGB-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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Frequently Asked Questions

What is the IUPAC name of 5-(3-carboxyphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 5-(3-carboxyphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoic acid (CID 58598755) is 5-(3-carboxyphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 5-(3-carboxyphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 5-(3-carboxyphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoic acid is Cc1ccc(S(=O)(=O)Nc2ccc(Oc3cccc(C(=O)O)c3)cc2C(=O)O)cc1.
What is the InChIKey of 5-(3-carboxyphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoic acid?
The InChIKey is CDAJQEYZNBDAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO7S/c1-13-5-8-17(9-6-13)30(27,28)22-19-10-7-16(12-18(19)21(25)26)29-15-4-2-3-14(11-15)20(23)24/h2-12,22H,1H3,(H,23,24)(H,25,26).
What are the key properties of 5-(3-carboxyphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoic acid?
5-(3-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-(3-carboxyphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 58598755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).