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

C21H19NO5S — CID 72724944

IUPAC5-(3-methylphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(Oc3cccc(C)c3)cc2C(=O)O)cc1
InChIInChI=1S/C21H19NO5S/c1-14-6-9-18(10-7-14)28(25,26)22-20-11-8-17(13-19(20)21(23)24)27-16-5-3-4-15(2)12-16/h3-13,22H,1-2H3,(H,23,24)
InChIKeyDEOGTHOGJDUMLO-UHFFFAOYSA-N
MW397.45 g/mol
LogP4.59
Rot. Bonds6

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

5-(3-methylphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoic acid (PubChem CID 72724944) has the molecular formula C21H19NO5S and a molecular weight of 397.45 g/mol. Its IUPAC name is 5-(3-methylphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name5-(3-methylphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoic acid
PubChem CID72724944
Molecular FormulaC21H19NO5S
Molecular Weight397.45 g/mol
Exact Mass397.10
IUPAC Name5-(3-methylphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(Oc3cccc(C)c3)cc2C(=O)O)cc1
InChIInChI=1S/C21H19NO5S/c1-14-6-9-18(10-7-14)28(25,26)22-20-11-8-17(13-19(20)21(23)24)27-16-5-3-4-15(2)12-16/h3-13,22H,1-2H3,(H,23,24)
InChIKeyDEOGTHOGJDUMLO-UHFFFAOYSA-N
XLogP4.59
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-Methoxyphenyl)sulfamoyl]benzoic acid
CID 766535
2-Amino-5-((4-methoxyphenyl)sulfamoyl)benzoic acid
CID 2357265
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
5-(4-Carboxyphenoxy)-2-{[(4-Methylphenyl)sulfonyl]amino}benzoic Acid
CID 71819717
2-Methyl-5-[[4-(3-methylphenoxy)phenyl]sulfamoyl]benzoic acid
CID 2470819
5-(3-Carboxyphenoxy)-2-(p-tolylsulfonylamino)benzoic acid
CID 58598755
2-[4-Methoxy-3-[2-[(4-methylphenyl)sulfonylamino]benzoyl]phenyl]acetic acid
CID 59644621
4-(N-(2-acetylphenyl)sulfamoyl)phenyl pivalate
CID 118202506
[4-[(2-Propanoylphenyl)sulfamoyl]phenyl] 2,2-dimethylpropanoate
CID 118202510

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 5-(3-methylphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoic acid (CID 72724944) is 5-(3-methylphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 5-(3-methylphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 5-(3-methylphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoic acid is Cc1ccc(S(=O)(=O)Nc2ccc(Oc3cccc(C)c3)cc2C(=O)O)cc1.
What is the InChIKey of 5-(3-methylphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoic acid?
The InChIKey is DEOGTHOGJDUMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5S/c1-14-6-9-18(10-7-14)28(25,26)22-20-11-8-17(13-19(20)21(23)24)27-16-5-3-4-15(2)12-16/h3-13,22H,1-2H3,(H,23,24).
What are the key properties of 5-(3-methylphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoic acid?
5-(3-methylphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoic acid has a molecular weight of 397.45 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 72724944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).