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

C22H21NO6S — CID 68692437

IUPAC4-[2-[2-[(3-methylphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid
SMILESCc1cccc(S(=O)(=O)Nc2ccccc2OCCOc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C22H21NO6S/c1-16-5-4-6-19(15-16)30(26,27)23-20-7-2-3-8-21(20)29-14-13-28-18-11-9-17(10-12-18)22(24)25/h2-12,15,23H,13-14H2,1H3,(H,24,25)
InChIKeyVQPBFZUQVQVUCM-UHFFFAOYSA-N
MW427.48 g/mol
LogP3.95
Rot. Bonds9

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

4-[2-[2-[(3-methylphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid (PubChem CID 68692437) has the molecular formula C22H21NO6S and a molecular weight of 427.48 g/mol. Its IUPAC name is 4-[2-[2-[(3-methylphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-[(3-methylphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid
PubChem CID68692437
Molecular FormulaC22H21NO6S
Molecular Weight427.48 g/mol
Exact Mass427.11
IUPAC Name4-[2-[2-[(3-methylphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid
SMILESCc1cccc(S(=O)(=O)Nc2ccccc2OCCOc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C22H21NO6S/c1-16-5-4-6-19(15-16)30(26,27)23-20-7-2-3-8-21(20)29-14-13-28-18-11-9-17(10-12-18)22(24)25/h2-12,15,23H,13-14H2,1H3,(H,24,25)
InChIKeyVQPBFZUQVQVUCM-UHFFFAOYSA-N
XLogP3.95
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[2-(benzenesulfonamido)phenoxy]ethoxy]benzoic acid
CID 68688333
4-[2-[2-[(4-chlorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid
CID 68690715
4-[2-[2-(thiophen-2-ylsulfonylamino)phenoxy]ethoxy]benzoic acid
CID 68692111
4-[2-[2-[(2,4-difluorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid;4-[2-[2-[(2-fluorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid
CID 158940968
3-methyl-N-(2-phenoxyethoxy)benzenesulfonamide
CID 110294740
2-[2-[4-[(3-methoxyphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid
CID 68688879
4-[2-[2-[(4-methoxybenzoyl)amino]phenoxy]ethoxy]benzoic acid
CID 68690130
4-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid
CID 22681502
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
3,4-dimethyl-5-[(2-propoxyphenyl)sulfamoyl]benzoic acid
CID 9238408
N-[2-(2-hydroxyethoxy)phenyl]-4-methylbenzenesulfonamide
CID 169372164
N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]-2-(2-phenoxyethoxy)benzamide
CID 4954338

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[(3-methylphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[2-[(3-methylphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid (CID 68692437) is 4-[2-[2-[(3-methylphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[2-[(3-methylphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[2-[(3-methylphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid is Cc1cccc(S(=O)(=O)Nc2ccccc2OCCOc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[2-[2-[(3-methylphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid?
The InChIKey is VQPBFZUQVQVUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6S/c1-16-5-4-6-19(15-16)30(26,27)23-20-7-2-3-8-21(20)29-14-13-28-18-11-9-17(10-12-18)22(24)25/h2-12,15,23H,13-14H2,1H3,(H,24,25).
What are the key properties of 4-[2-[2-[(3-methylphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid?
4-[2-[2-[(3-methylphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid has a molecular weight of 427.48 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[(3-methylphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid is sourced from PubChem (CID 68692437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).