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

C25H29N3O5S — CID 23206264

IUPAC5-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]pentanoic acid
SMILESCc1cc(OCCNc2ccncc2)cc(N(CCCCC(=O)O)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C25H29N3O5S/c1-20-17-22(19-23(18-20)33-16-14-27-21-10-12-26-13-11-21)28(15-6-5-9-25(29)30)34(31,32)24-7-3-2-4-8-24/h2-4,7-8,10-13,17-19H,5-6,9,14-16H2,1H3,(H,26,27)(H,29,30)
InChIKeyHJXWNRWYMKZIFC-UHFFFAOYSA-N
MW483.59 g/mol
LogP4.33
Rot. Bonds13

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

5-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]pentanoic acid (PubChem CID 23206264) has the molecular formula C25H29N3O5S and a molecular weight of 483.59 g/mol. Its IUPAC name is 5-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]pentanoic acid.

Molecular Properties

Compound Name5-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]pentanoic acid
PubChem CID23206264
Molecular FormulaC25H29N3O5S
Molecular Weight483.59 g/mol
Exact Mass483.18
IUPAC Name5-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]pentanoic acid
SMILESCc1cc(OCCNc2ccncc2)cc(N(CCCCC(=O)O)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C25H29N3O5S/c1-20-17-22(19-23(18-20)33-16-14-27-21-10-12-26-13-11-21)28(15-6-5-9-25(29)30)34(31,32)24-7-3-2-4-8-24/h2-4,7-8,10-13,17-19H,5-6,9,14-16H2,1H3,(H,26,27)(H,29,30)
InChIKeyHJXWNRWYMKZIFC-UHFFFAOYSA-N
XLogP4.33
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

ethyl 6-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]hexanoate
CID 23206283
2-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]acetic acid
CID 67620524
2-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]-N-methylacetamide
CID 23206265
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
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-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
N-methyl-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]-2-sulfanylbenzenesulfonamide
CID 54540017
4-fluoro-2-methyl-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide
CID 23206234
3-chloro-N-ethyl-N-phenyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide
CID 18349210

Frequently Asked Questions

What is the IUPAC name of 5-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]pentanoic acid?
The IUPAC name of 5-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]pentanoic acid (CID 23206264) is 5-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]pentanoic acid.
What is the SMILES notation for 5-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]pentanoic acid?
The canonical SMILES for 5-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]pentanoic acid is Cc1cc(OCCNc2ccncc2)cc(N(CCCCC(=O)O)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 5-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]pentanoic acid?
The InChIKey is HJXWNRWYMKZIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5S/c1-20-17-22(19-23(18-20)33-16-14-27-21-10-12-26-13-11-21)28(15-6-5-9-25(29)30)34(31,32)24-7-3-2-4-8-24/h2-4,7-8,10-13,17-19H,5-6,9,14-16H2,1H3,(H,26,27)(H,29,30).
What are the key properties of 5-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]pentanoic acid?
5-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]pentanoic acid has a molecular weight of 483.59 g/mol, XLogP of 4.33, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]pentanoic acid is sourced from PubChem (CID 23206264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).