3-[(5-carboxy-2-methoxyphenyl)sulfonylamino]-4-phenoxybenzoic acid

C21H17NO8S — CID 56507584

IUPAC3-[(5-carboxy-2-methoxyphenyl)sulfonylamino]-4-phenoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C(=O)O)ccc1Oc1ccccc1
InChIInChI=1S/C21H17NO8S/c1-29-18-10-8-14(21(25)26)12-19(18)31(27,28)22-16-11-13(20(23)24)7-9-17(16)30-15-5-3-2-4-6-15/h2-12,22H,1H3,(H,23,24)(H,25,26)
InChIKeyFITZBYGYFZQILS-UHFFFAOYSA-N
MW443.43 g/mol
LogP3.68
Rot. Bonds8

About 3-[(5-carboxy-2-methoxyphenyl)sulfonylamino]-4-phenoxybenzoic acid

3-[(5-carboxy-2-methoxyphenyl)sulfonylamino]-4-phenoxybenzoic acid (PubChem CID 56507584) has the molecular formula C21H17NO8S and a molecular weight of 443.43 g/mol. Its IUPAC name is 3-[(5-carboxy-2-methoxyphenyl)sulfonylamino]-4-phenoxybenzoic acid.

Molecular Properties

Compound Name3-[(5-carboxy-2-methoxyphenyl)sulfonylamino]-4-phenoxybenzoic acid
PubChem CID56507584
Molecular FormulaC21H17NO8S
Molecular Weight443.43 g/mol
Exact Mass443.07
IUPAC Name3-[(5-carboxy-2-methoxyphenyl)sulfonylamino]-4-phenoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C(=O)O)ccc1Oc1ccccc1
InChIInChI=1S/C21H17NO8S/c1-29-18-10-8-14(21(25)26)12-19(18)31(27,28)22-16-11-13(20(23)24)7-9-17(16)30-15-5-3-2-4-6-15/h2-12,22H,1H3,(H,23,24)(H,25,26)
InChIKeyFITZBYGYFZQILS-UHFFFAOYSA-N
XLogP3.68
TPSA139.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-methoxy-3-[(2-methoxyphenyl)sulfamoyl]benzoic acid
CID 777278
3-[(4-cyanophenyl)sulfonylamino]-4-phenoxybenzoic acid
CID 51135610
3-[(3-chloro-2-methoxyphenyl)sulfamoyl]-4-methoxybenzoic acid
CID 56798967
4-[(2,5-dimethoxyphenyl)sulfonylamino]-3-hydroxybenzoic acid
CID 7720378
4-methoxy-3-[(3-methylphenyl)sulfamoyl]benzoic acid
CID 1332709
4-methoxy-3-(quinolin-8-ylsulfamoyl)benzoic acid
CID 24502180
3-(benzylsulfamoyl)-4-methoxybenzoic acid
CID 693909
3-[[4-[4-[(5-carboxy-2-methoxyphenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-4-methoxybenzoic acid
CID 11308016
3-[[2-(2-fluorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methoxybenzoic acid
CID 166018852
4-methoxy-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 4126284
3-chlorosulfonyl-4-phenoxybenzoic acid
CID 125468626
3-[[4-(tert-butylcarbamoyl)phenyl]sulfamoyl]-4-methoxybenzoic acid
CID 24663137

Frequently Asked Questions

What is the IUPAC name of 3-[(5-carboxy-2-methoxyphenyl)sulfonylamino]-4-phenoxybenzoic acid?
The IUPAC name of 3-[(5-carboxy-2-methoxyphenyl)sulfonylamino]-4-phenoxybenzoic acid (CID 56507584) is 3-[(5-carboxy-2-methoxyphenyl)sulfonylamino]-4-phenoxybenzoic acid.
What is the SMILES notation for 3-[(5-carboxy-2-methoxyphenyl)sulfonylamino]-4-phenoxybenzoic acid?
The canonical SMILES for 3-[(5-carboxy-2-methoxyphenyl)sulfonylamino]-4-phenoxybenzoic acid is COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C(=O)O)ccc1Oc1ccccc1.
What is the InChIKey of 3-[(5-carboxy-2-methoxyphenyl)sulfonylamino]-4-phenoxybenzoic acid?
The InChIKey is FITZBYGYFZQILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO8S/c1-29-18-10-8-14(21(25)26)12-19(18)31(27,28)22-16-11-13(20(23)24)7-9-17(16)30-15-5-3-2-4-6-15/h2-12,22H,1H3,(H,23,24)(H,25,26).
What are the key properties of 3-[(5-carboxy-2-methoxyphenyl)sulfonylamino]-4-phenoxybenzoic acid?
3-[(5-carboxy-2-methoxyphenyl)sulfonylamino]-4-phenoxybenzoic acid has a molecular weight of 443.43 g/mol, XLogP of 3.68, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-carboxy-2-methoxyphenyl)sulfonylamino]-4-phenoxybenzoic acid is sourced from PubChem (CID 56507584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).