2-[2-[4-[(3-methoxyphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid

C22H21NO7S — CID 68688879

IUPAC2-[2-[4-[(3-methoxyphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid
SMILESCOc1cccc(S(=O)(=O)Nc2ccc(OCCOc3ccccc3C(=O)O)cc2)c1
InChIInChI=1S/C22H21NO7S/c1-28-18-5-4-6-19(15-18)31(26,27)23-16-9-11-17(12-10-16)29-13-14-30-21-8-3-2-7-20(21)22(24)25/h2-12,15,23H,13-14H2,1H3,(H,24,25)
InChIKeyLSLKEWZSSALPFT-UHFFFAOYSA-N
MW443.48 g/mol
LogP3.65
Rot. Bonds10

About 2-[2-[4-[(3-methoxyphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid

2-[2-[4-[(3-methoxyphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid (PubChem CID 68688879) has the molecular formula C22H21NO7S and a molecular weight of 443.48 g/mol. Its IUPAC name is 2-[2-[4-[(3-methoxyphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-[4-[(3-methoxyphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid
PubChem CID68688879
Molecular FormulaC22H21NO7S
Molecular Weight443.48 g/mol
Exact Mass443.10
IUPAC Name2-[2-[4-[(3-methoxyphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid
SMILESCOc1cccc(S(=O)(=O)Nc2ccc(OCCOc3ccccc3C(=O)O)cc2)c1
InChIInChI=1S/C22H21NO7S/c1-28-18-5-4-6-19(15-18)31(26,27)23-16-9-11-17(12-10-16)29-13-14-30-21-8-3-2-7-20(21)22(24)25/h2-12,15,23H,13-14H2,1H3,(H,24,25)
InChIKeyLSLKEWZSSALPFT-UHFFFAOYSA-N
XLogP3.65
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-methoxyphenoxy)ethoxy]benzoic acid
CID 20990666
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
N-[4-(2-methoxyethoxy)phenyl]benzenesulfonamide
CID 39874629
5-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]sulfamoyl]-2-methoxybenzoic acid
CID 100820211
N-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-(2-methylphenoxy)propanamide
CID 24639796
2-(benzenesulfonyloxy)-5-[(4-methoxyphenyl)sulfamoyl]benzoic acid
CID 45475412
N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-2-(2-phenoxyethoxy)benzamide
CID 4954263
3-[2-[2-[4-[(2-methoxycarbonylphenyl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid;3-[2-[2-[4-[(3-methylphenyl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid
CID 87540741
2-[2-[2-[4-(naphthalen-2-ylsulfonylamino)phenoxy]ethoxy]phenyl]acetic acid
CID 11655897
2-[2-[4-(butylsulfonylamino)phenoxy]ethoxy]benzoic acid;2-[2-[4-(ethylsulfonylamino)phenoxy]ethoxy]benzoic acid;2-[2-[4-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid
CID 158781602
3-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid
CID 2414183
2-[2-(4-ethoxyphenoxy)ethoxy]benzoic acid
CID 20992517

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(3-methoxyphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid?
The IUPAC name of 2-[2-[4-[(3-methoxyphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid (CID 68688879) is 2-[2-[4-[(3-methoxyphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-[4-[(3-methoxyphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid?
The canonical SMILES for 2-[2-[4-[(3-methoxyphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid is COc1cccc(S(=O)(=O)Nc2ccc(OCCOc3ccccc3C(=O)O)cc2)c1.
What is the InChIKey of 2-[2-[4-[(3-methoxyphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid?
The InChIKey is LSLKEWZSSALPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO7S/c1-28-18-5-4-6-19(15-18)31(26,27)23-16-9-11-17(12-10-16)29-13-14-30-21-8-3-2-7-20(21)22(24)25/h2-12,15,23H,13-14H2,1H3,(H,24,25).
What are the key properties of 2-[2-[4-[(3-methoxyphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid?
2-[2-[4-[(3-methoxyphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid has a molecular weight of 443.48 g/mol, XLogP of 3.65, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(3-methoxyphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid is sourced from PubChem (CID 68688879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).