5-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]sulfamoyl]-2-methoxybenzoic acid

C18H21NO8S — CID 100820211

IUPAC5-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]sulfamoyl]-2-methoxybenzoic acid
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(OCCOCCO)cc2)cc1C(=O)O
InChIInChI=1S/C18H21NO8S/c1-25-17-7-6-15(12-16(17)18(21)22)28(23,24)19-13-2-4-14(5-3-13)27-11-10-26-9-8-20/h2-7,12,19-20H,8-11H2,1H3,(H,21,22)
InChIKeyNHQGAQBFJWZUDB-UHFFFAOYSA-N
MW411.43 g/mol
LogP1.58
Rot. Bonds11

About 5-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]sulfamoyl]-2-methoxybenzoic acid

5-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]sulfamoyl]-2-methoxybenzoic acid (PubChem CID 100820211) has the molecular formula C18H21NO8S and a molecular weight of 411.43 g/mol. Its IUPAC name is 5-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]sulfamoyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]sulfamoyl]-2-methoxybenzoic acid
PubChem CID100820211
Molecular FormulaC18H21NO8S
Molecular Weight411.43 g/mol
Exact Mass411.10
IUPAC Name5-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]sulfamoyl]-2-methoxybenzoic acid
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(OCCOCCO)cc2)cc1C(=O)O
InChIInChI=1S/C18H21NO8S/c1-25-17-7-6-15(12-16(17)18(21)22)28(23,24)19-13-2-4-14(5-3-13)27-11-10-26-9-8-20/h2-7,12,19-20H,8-11H2,1H3,(H,21,22)
InChIKeyNHQGAQBFJWZUDB-UHFFFAOYSA-N
XLogP1.58
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-5-[[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfamoyl]benzoic acid
CID 86786581
2-ethoxy-5-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 56808508
2-[2-[4-[(3-methoxyphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid
CID 68688879
2-(benzenesulfonyloxy)-5-[(4-methoxyphenyl)sulfamoyl]benzoic acid
CID 45475412
2-methoxy-5-(pyrimidin-2-ylsulfamoyl)benzoic acid
CID 43323984
2-methoxy-4-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 57119574
2-[2-[4-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid;2-[2-[4-(naphthalen-2-ylsulfonylamino)phenoxy]ethoxy]benzoic acid
CID 158251988
5-(4-hydroxybutylsulfamoyl)-2-methoxybenzoic acid
CID 106840452
2-methoxy-5-(1,2,4-triazin-3-ylsulfamoyl)benzoic acid
CID 114387105
2-chloro-5-[[4-(4-methoxyanilino)phenyl]sulfamoyl]benzoic acid
CID 58937137
4-[2-(2-hydroxyethoxy)ethoxy]benzenesulfonic acid
CID 21471088
4-[2-[4-[(4-butoxyphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid
CID 68692100

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]sulfamoyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]sulfamoyl]-2-methoxybenzoic acid (CID 100820211) is 5-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]sulfamoyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]sulfamoyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]sulfamoyl]-2-methoxybenzoic acid is COc1ccc(S(=O)(=O)Nc2ccc(OCCOCCO)cc2)cc1C(=O)O.
What is the InChIKey of 5-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]sulfamoyl]-2-methoxybenzoic acid?
The InChIKey is NHQGAQBFJWZUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO8S/c1-25-17-7-6-15(12-16(17)18(21)22)28(23,24)19-13-2-4-14(5-3-13)27-11-10-26-9-8-20/h2-7,12,19-20H,8-11H2,1H3,(H,21,22).
What are the key properties of 5-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]sulfamoyl]-2-methoxybenzoic acid?
5-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]sulfamoyl]-2-methoxybenzoic acid has a molecular weight of 411.43 g/mol, XLogP of 1.58, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]sulfamoyl]-2-methoxybenzoic acid is sourced from PubChem (CID 100820211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).