2-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]acetic acid

C22H23N3O5S — CID 67620524

IUPAC2-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]acetic acid
SMILESCc1cc(OCCNc2ccncc2)cc(N(CC(=O)O)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C22H23N3O5S/c1-17-13-19(15-20(14-17)30-12-11-24-18-7-9-23-10-8-18)25(16-22(26)27)31(28,29)21-5-3-2-4-6-21/h2-10,13-15H,11-12,16H2,1H3,(H,23,24)(H,26,27)
InChIKeyBOMGADHCHYIAKO-UHFFFAOYSA-N
MW441.51 g/mol
LogP3.16
Rot. Bonds10

About 2-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]acetic acid

2-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]acetic acid (PubChem CID 67620524) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]acetic acid.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]acetic acid
PubChem CID67620524
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Name2-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]acetic acid
SMILESCc1cc(OCCNc2ccncc2)cc(N(CC(=O)O)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C22H23N3O5S/c1-17-13-19(15-20(14-17)30-12-11-24-18-7-9-23-10-8-18)25(16-22(26)27)31(28,29)21-5-3-2-4-6-21/h2-10,13-15H,11-12,16H2,1H3,(H,23,24)(H,26,27)
InChIKeyBOMGADHCHYIAKO-UHFFFAOYSA-N
XLogP3.16
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.16
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-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]-N-methylacetamide
CID 23206265
5-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]pentanoic acid
CID 23206264
N-benzyl-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide
CID 23206306
N-(2,3-dihydroxypropyl)-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide
CID 23206284
ethyl 6-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]hexanoate
CID 23206283
3-tert-butyl-2-hydroxy-N-methyl-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide
CID 57041853
2-[4-[[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]sulfamoyl]phenoxy]acetic acid
CID 139697771
2-(3,5-dimethyl-N-pyridin-3-ylsulfonylanilino)acetic acid
CID 3590660
2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-naphthalen-2-ylacetamide
CID 51345227
2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-cyclopentylacetamide
CID 51345206
N-(4-acetamidophenyl)-2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetamide
CID 126137622
2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 99942452

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]acetic acid?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]acetic acid (CID 67620524) is 2-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]acetic acid.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]acetic acid?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]acetic acid is Cc1cc(OCCNc2ccncc2)cc(N(CC(=O)O)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]acetic acid?
The InChIKey is BOMGADHCHYIAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-17-13-19(15-20(14-17)30-12-11-24-18-7-9-23-10-8-18)25(16-22(26)27)31(28,29)21-5-3-2-4-6-21/h2-10,13-15H,11-12,16H2,1H3,(H,23,24)(H,26,27).
What are the key properties of 2-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]acetic acid?
2-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]acetic acid has a molecular weight of 441.51 g/mol, XLogP of 3.16, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]acetic acid is sourced from PubChem (CID 67620524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).