2-[4-[[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]sulfamoyl]phenoxy]acetic acid

C22H23N3O6S — CID 139697771

IUPAC2-[4-[[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]sulfamoyl]phenoxy]acetic acid
SMILESCc1cc(NS(=O)(=O)c2ccc(OCC(=O)O)cc2)cc(OCCNc2ccncc2)c1
InChIInChI=1S/C22H23N3O6S/c1-16-12-18(14-20(13-16)30-11-10-24-17-6-8-23-9-7-17)25-32(28,29)21-4-2-19(3-5-21)31-15-22(26)27/h2-9,12-14,25H,10-11,15H2,1H3,(H,23,24)(H,26,27)
InChIKeyULDBIEGAWMIERP-UHFFFAOYSA-N
MW457.51 g/mol
LogP3.15
Rot. Bonds11

About 2-[4-[[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]sulfamoyl]phenoxy]acetic acid

2-[4-[[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]sulfamoyl]phenoxy]acetic acid (PubChem CID 139697771) has the molecular formula C22H23N3O6S and a molecular weight of 457.51 g/mol. Its IUPAC name is 2-[4-[[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]sulfamoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]sulfamoyl]phenoxy]acetic acid
PubChem CID139697771
Molecular FormulaC22H23N3O6S
Molecular Weight457.51 g/mol
Exact Mass457.13
IUPAC Name2-[4-[[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]sulfamoyl]phenoxy]acetic acid
SMILESCc1cc(NS(=O)(=O)c2ccc(OCC(=O)O)cc2)cc(OCCNc2ccncc2)c1
InChIInChI=1S/C22H23N3O6S/c1-16-12-18(14-20(13-16)30-11-10-24-17-6-8-23-9-7-17)25-32(28,29)21-4-2-19(3-5-21)31-15-22(26)27/h2-9,12-14,25H,10-11,15H2,1H3,(H,23,24)(H,26,27)
InChIKeyULDBIEGAWMIERP-UHFFFAOYSA-N
XLogP3.15
TPSA126.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]sulfamoyl]phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-fluoro-2-methyl-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide
CID 23206234
2-chloro-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide
CID 23206359
3,5-dimethyl-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]-1H-pyrazole-4-sulfonamide;hydrochloride
CID 142640380
2-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]acetic acid
CID 67620524
2-[4-[(4-fluoro-3-methylphenyl)sulfamoyl]phenoxy]acetic acid
CID 169440658
N-(3,4-dimethylphenyl)-2-[4-[(3,5-dimethylphenyl)sulfamoyl]phenoxy]acetamide
CID 3435496
2-[4-[(4-ethoxyphenyl)sulfonylamino]phenoxy]acetic acid
CID 1260151
N-cyclopentyl-2-[4-[(3,5-dimethylphenyl)sulfamoyl]phenoxy]acetamide
CID 4574357
N-(3,4-difluorophenyl)-2-[4-[(3,5-dimethylphenyl)sulfamoyl]phenoxy]acetamide
CID 28553530
5-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]pentanoic acid
CID 23206264
2-[4-[(4-fluoro-2-methylphenyl)sulfamoyl]phenoxy]acetic acid
CID 56812215
2-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]-N-methylacetamide
CID 23206265

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]sulfamoyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]sulfamoyl]phenoxy]acetic acid (CID 139697771) is 2-[4-[[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]sulfamoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]sulfamoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]sulfamoyl]phenoxy]acetic acid is Cc1cc(NS(=O)(=O)c2ccc(OCC(=O)O)cc2)cc(OCCNc2ccncc2)c1.
What is the InChIKey of 2-[4-[[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]sulfamoyl]phenoxy]acetic acid?
The InChIKey is ULDBIEGAWMIERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6S/c1-16-12-18(14-20(13-16)30-11-10-24-17-6-8-23-9-7-17)25-32(28,29)21-4-2-19(3-5-21)31-15-22(26)27/h2-9,12-14,25H,10-11,15H2,1H3,(H,23,24)(H,26,27).
What are the key properties of 2-[4-[[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]sulfamoyl]phenoxy]acetic acid?
2-[4-[[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]sulfamoyl]phenoxy]acetic acid has a molecular weight of 457.51 g/mol, XLogP of 3.15, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]sulfamoyl]phenoxy]acetic acid is sourced from PubChem (CID 139697771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).