2-[4-methoxy-3-[2-[(4-methylphenyl)sulfonylamino]benzoyl]phenyl]acetic acid

C23H21NO6S — CID 59644621

IUPAC2-[4-methoxy-3-[2-[(4-methylphenyl)sulfonylamino]benzoyl]phenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1C(=O)c1ccccc1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H21NO6S/c1-15-7-10-17(11-8-15)31(28,29)24-20-6-4-3-5-18(20)23(27)19-13-16(14-22(25)26)9-12-21(19)30-2/h3-13,24H,14H2,1-2H3,(H,25,26)
InChIKeyMLAJCQYUIRABMM-UHFFFAOYSA-N
MW439.49 g/mol
LogP3.66
Rot. Bonds8

About 2-[4-methoxy-3-[2-[(4-methylphenyl)sulfonylamino]benzoyl]phenyl]acetic acid

2-[4-methoxy-3-[2-[(4-methylphenyl)sulfonylamino]benzoyl]phenyl]acetic acid (PubChem CID 59644621) has the molecular formula C23H21NO6S and a molecular weight of 439.49 g/mol. Its IUPAC name is 2-[4-methoxy-3-[2-[(4-methylphenyl)sulfonylamino]benzoyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-methoxy-3-[2-[(4-methylphenyl)sulfonylamino]benzoyl]phenyl]acetic acid
PubChem CID59644621
Molecular FormulaC23H21NO6S
Molecular Weight439.49 g/mol
Exact Mass439.11
IUPAC Name2-[4-methoxy-3-[2-[(4-methylphenyl)sulfonylamino]benzoyl]phenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1C(=O)c1ccccc1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H21NO6S/c1-15-7-10-17(11-8-15)31(28,29)24-20-6-4-3-5-18(20)23(27)19-13-16(14-22(25)26)9-12-21(19)30-2/h3-13,24H,14H2,1-2H3,(H,25,26)
InChIKeyMLAJCQYUIRABMM-UHFFFAOYSA-N
XLogP3.66
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Related Compounds

5,6-Disubstituted anthranilic acid sulfonamide, 9h
CID 23647768
5,6-Disubstituted anthranilic acid sulfonamide, 16a
CID 23647775
2-{[(4-Methylphenyl)sulfonyl]amino}-5-Phenoxybenzoic Acid
CID 71300316
2-{[(4-Methylphenyl)sulfonyl]amino}-4-Phenoxybenzoic Acid
CID 71300317
5-(3-Carboxyphenoxy)-2-(p-tolylsulfonylamino)benzoic acid
CID 58598755
2-[3-[2-[(2,4-Dichlorophenyl)sulfonylamino]benzoyl]-4-methoxyphenyl]acetic acid
CID 59644763
5-(4-Methylphenoxy)-2-(p-tolylsulfonylamino)benzoic acid
CID 72724943
5-(3-Methylphenoxy)-2-(p-tolylsulfonylamino)benzoic acid
CID 72724944
5-(2-Methylphenoxy)-2-(p-tolylsulfonylamino)benzoic acid
CID 72724945
4-((4'-Methoxy-[1,1'-biphenyl])-4-sulfonamido)benzoic acid
CID 44669168
3-(((4'-Methoxy(1,1'-biphenyl)-4-yl)sulfonyl)amino)benzoic acid
CID 44669193
3-[(2-Benzylphenyl)sulfamoyl]-4-methoxybenzoic acid
CID 2441958

Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-3-[2-[(4-methylphenyl)sulfonylamino]benzoyl]phenyl]acetic acid?
The IUPAC name of 2-[4-methoxy-3-[2-[(4-methylphenyl)sulfonylamino]benzoyl]phenyl]acetic acid (CID 59644621) is 2-[4-methoxy-3-[2-[(4-methylphenyl)sulfonylamino]benzoyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-methoxy-3-[2-[(4-methylphenyl)sulfonylamino]benzoyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-methoxy-3-[2-[(4-methylphenyl)sulfonylamino]benzoyl]phenyl]acetic acid is COc1ccc(CC(=O)O)cc1C(=O)c1ccccc1NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[4-methoxy-3-[2-[(4-methylphenyl)sulfonylamino]benzoyl]phenyl]acetic acid?
The InChIKey is MLAJCQYUIRABMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO6S/c1-15-7-10-17(11-8-15)31(28,29)24-20-6-4-3-5-18(20)23(27)19-13-16(14-22(25)26)9-12-21(19)30-2/h3-13,24H,14H2,1-2H3,(H,25,26).
What are the key properties of 2-[4-methoxy-3-[2-[(4-methylphenyl)sulfonylamino]benzoyl]phenyl]acetic acid?
2-[4-methoxy-3-[2-[(4-methylphenyl)sulfonylamino]benzoyl]phenyl]acetic acid has a molecular weight of 439.49 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-3-[2-[(4-methylphenyl)sulfonylamino]benzoyl]phenyl]acetic acid is sourced from PubChem (CID 59644621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).