2,4-bis(4-methoxyphenoxy)-5-sulfamoylbenzoic acid

C21H19NO8S — CID 21487311

IUPAC2,4-bis(4-methoxyphenoxy)-5-sulfamoylbenzoic acid
SMILESCOc1ccc(Oc2cc(Oc3ccc(OC)cc3)c(S(N)(=O)=O)cc2C(=O)O)cc1
InChIInChI=1S/C21H19NO8S/c1-27-13-3-7-15(8-4-13)29-18-12-19(30-16-9-5-14(28-2)6-10-16)20(31(22,25)26)11-17(18)21(23)24/h3-12H,1-2H3,(H,23,24)(H2,22,25,26)
InChIKeyGDUBYEMEFUEONT-UHFFFAOYSA-N
MW445.45 g/mol
LogP3.63
Rot. Bonds8

About 2,4-bis(4-methoxyphenoxy)-5-sulfamoylbenzoic acid

2,4-bis(4-methoxyphenoxy)-5-sulfamoylbenzoic acid (PubChem CID 21487311) has the molecular formula C21H19NO8S and a molecular weight of 445.45 g/mol. Its IUPAC name is 2,4-bis(4-methoxyphenoxy)-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name2,4-bis(4-methoxyphenoxy)-5-sulfamoylbenzoic acid
PubChem CID21487311
Molecular FormulaC21H19NO8S
Molecular Weight445.45 g/mol
Exact Mass445.08
IUPAC Name2,4-bis(4-methoxyphenoxy)-5-sulfamoylbenzoic acid
SMILESCOc1ccc(Oc2cc(Oc3ccc(OC)cc3)c(S(N)(=O)=O)cc2C(=O)O)cc1
InChIInChI=1S/C21H19NO8S/c1-27-13-3-7-15(8-4-13)29-18-12-19(30-16-9-5-14(28-2)6-10-16)20(31(22,25)26)11-17(18)21(23)24/h3-12H,1-2H3,(H,23,24)(H2,22,25,26)
InChIKeyGDUBYEMEFUEONT-UHFFFAOYSA-N
XLogP3.63
TPSA134.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2,4-bis(4-methylphenoxy)-5-sulfamoylbenzoic acid
CID 21487307
2-[(2-methoxyphenyl)methylamino]-4-phenoxy-5-sulfamoylbenzoic acid
CID 21487306
2-(4-methoxyphenoxy)-4-methylbenzoic acid
CID 55107428
4-methyl-2-(4-sulfamoylphenoxy)benzoic acid
CID 61395743
2-(3,5-dimethoxyphenoxy)-4,5-dimethoxybenzoic acid
CID 141247390
2-amino-5-(2-bromo-4-methoxyphenoxy)benzoic acid
CID 104708170
methyl 2,4-dimethoxy-5-sulfamoylbenzoate
CID 63840880
4-methoxy-2-pyridin-4-yloxybenzoic acid
CID 58236553
2-(dibutylamino)-4-(4-methoxyphenoxy)-5-(methylsulfamoyl)benzoic acid
CID 123727057
2-bromo-3-fluoro-4-(4-methoxyphenoxy)benzoic acid
CID 107540642
4-methoxy-2-(4-methylsulfanylphenoxy)benzoic acid
CID 81308953
2-amino-5-methoxybenzoic acid;hydrochloride
CID 15618229

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-methoxyphenoxy)-5-sulfamoylbenzoic acid?
The IUPAC name of 2,4-bis(4-methoxyphenoxy)-5-sulfamoylbenzoic acid (CID 21487311) is 2,4-bis(4-methoxyphenoxy)-5-sulfamoylbenzoic acid.
What is the SMILES notation for 2,4-bis(4-methoxyphenoxy)-5-sulfamoylbenzoic acid?
The canonical SMILES for 2,4-bis(4-methoxyphenoxy)-5-sulfamoylbenzoic acid is COc1ccc(Oc2cc(Oc3ccc(OC)cc3)c(S(N)(=O)=O)cc2C(=O)O)cc1.
What is the InChIKey of 2,4-bis(4-methoxyphenoxy)-5-sulfamoylbenzoic acid?
The InChIKey is GDUBYEMEFUEONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO8S/c1-27-13-3-7-15(8-4-13)29-18-12-19(30-16-9-5-14(28-2)6-10-16)20(31(22,25)26)11-17(18)21(23)24/h3-12H,1-2H3,(H,23,24)(H2,22,25,26).
What are the key properties of 2,4-bis(4-methoxyphenoxy)-5-sulfamoylbenzoic acid?
2,4-bis(4-methoxyphenoxy)-5-sulfamoylbenzoic acid has a molecular weight of 445.45 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(4-methoxyphenoxy)-5-sulfamoylbenzoic acid is sourced from PubChem (CID 21487311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).