3-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]benzoic acid

C20H17NO6S — CID 1249025

IUPAC3-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]benzoic acid
SMILESCOc1ccc(NS(=O)(=O)c2ccc(Oc3cccc(C(=O)O)c3)cc2)cc1
InChIInChI=1S/C20H17NO6S/c1-26-16-7-5-15(6-8-16)21-28(24,25)19-11-9-17(10-12-19)27-18-4-2-3-14(13-18)20(22)23/h2-13,21H,1H3,(H,22,23)
InChIKeyRNEFMYPTVKJMIA-UHFFFAOYSA-N
MW399.42 g/mol
LogP3.99
Rot. Bonds7

About 3-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]benzoic acid

3-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]benzoic acid (PubChem CID 1249025) has the molecular formula C20H17NO6S and a molecular weight of 399.42 g/mol. Its IUPAC name is 3-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]benzoic acid.

Molecular Properties

Compound Name3-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]benzoic acid
PubChem CID1249025
Molecular FormulaC20H17NO6S
Molecular Weight399.42 g/mol
Exact Mass399.08
IUPAC Name3-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]benzoic acid
SMILESCOc1ccc(NS(=O)(=O)c2ccc(Oc3cccc(C(=O)O)c3)cc2)cc1
InChIInChI=1S/C20H17NO6S/c1-26-16-7-5-15(6-8-16)21-28(24,25)19-11-9-17(10-12-19)27-18-4-2-3-14(13-18)20(22)23/h2-13,21H,1H3,(H,22,23)
InChIKeyRNEFMYPTVKJMIA-UHFFFAOYSA-N
XLogP3.99
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Sulfonamide-Substituted Cyclooctylpyranone deriv. 35o
CID 54682802
Sulfonamide-Substituted Cyclooctylpyranone deriv. 35p
CID 54685690
3-[(4-Methoxyphenyl)sulfamoyl]benzoic acid
CID 766535
3-[Benzyl(4-methoxyphenyl)sulfamoyl]benzoic acid
CID 2387099
3,5-Bis(4-ethoxybenzenesulfonamido)benzoic acid
CID 2390814
3-{[4-(Benzyloxy)phenyl]sulfamoyl}benzoic acid
CID 2369482
2-{[(4-Methylphenyl)sulfonyl]amino}-5-Phenoxybenzoic Acid
CID 71300316
2-{[(4-Bromo-2-Fluorophenyl)sulfonyl]amino}-5-Phenoxybenzoic Acid
CID 71602807
5-(4-Carboxyphenoxy)-2-{[(4-Methylphenyl)sulfonyl]amino}benzoic Acid
CID 71819717
Ethyl 4-[[2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoate
CID 5019635
5-[(4-Methoxyphenyl)sulfamoyl]-2-methylbenzoic acid
CID 851353
Methyl 3-{[(4-methoxyphenyl)sulfonyl]amino}-4-methylbenzoate
CID 1122589

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]benzoic acid?
The IUPAC name of 3-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]benzoic acid (CID 1249025) is 3-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]benzoic acid.
What is the SMILES notation for 3-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]benzoic acid?
The canonical SMILES for 3-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]benzoic acid is COc1ccc(NS(=O)(=O)c2ccc(Oc3cccc(C(=O)O)c3)cc2)cc1.
What is the InChIKey of 3-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]benzoic acid?
The InChIKey is RNEFMYPTVKJMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO6S/c1-26-16-7-5-15(6-8-16)21-28(24,25)19-11-9-17(10-12-19)27-18-4-2-3-14(13-18)20(22)23/h2-13,21H,1H3,(H,22,23).
What are the key properties of 3-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]benzoic acid?
3-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]benzoic acid has a molecular weight of 399.42 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]benzoic acid is sourced from PubChem (CID 1249025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).