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

C23H26N4O4S — CID 23206265

IUPAC2-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]-N-methylacetamide
SMILESCNC(=O)CN(c1cc(C)cc(OCCNc2ccncc2)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H26N4O4S/c1-18-14-20(16-21(15-18)31-13-12-26-19-8-10-25-11-9-19)27(17-23(28)24-2)32(29,30)22-6-4-3-5-7-22/h3-11,14-16H,12-13,17H2,1-2H3,(H,24,28)(H,25,26)
InChIKeyKLZHCCKFUXLINY-UHFFFAOYSA-N
MW454.55 g/mol
LogP2.82
Rot. Bonds10

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

2-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]-N-methylacetamide (PubChem CID 23206265) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]-N-methylacetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]-N-methylacetamide
PubChem CID23206265
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Name2-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]-N-methylacetamide
SMILESCNC(=O)CN(c1cc(C)cc(OCCNc2ccncc2)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H26N4O4S/c1-18-14-20(16-21(15-18)31-13-12-26-19-8-10-25-11-9-19)27(17-23(28)24-2)32(29,30)22-6-4-3-5-7-22/h3-11,14-16H,12-13,17H2,1-2H3,(H,24,28)(H,25,26)
InChIKeyKLZHCCKFUXLINY-UHFFFAOYSA-N
XLogP2.82
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 52.82
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]acetic acid
CID 67620524
N-benzyl-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide
CID 23206306
5-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]pentanoic acid
CID 23206264
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-[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-[4-[[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]sulfamoyl]phenoxy]acetic acid
CID 139697771
2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 99942452
2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-(4-bromo-3-methylphenyl)acetamide
CID 1337086

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]-N-methylacetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]-N-methylacetamide (CID 23206265) is 2-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]-N-methylacetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]-N-methylacetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]-N-methylacetamide is CNC(=O)CN(c1cc(C)cc(OCCNc2ccncc2)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]-N-methylacetamide?
The InChIKey is KLZHCCKFUXLINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-18-14-20(16-21(15-18)31-13-12-26-19-8-10-25-11-9-19)27(17-23(28)24-2)32(29,30)22-6-4-3-5-7-22/h3-11,14-16H,12-13,17H2,1-2H3,(H,24,28)(H,25,26).
What are the key properties of 2-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]-N-methylacetamide?
2-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]-N-methylacetamide has a molecular weight of 454.55 g/mol, XLogP of 2.82, 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]-N-methylacetamide is sourced from PubChem (CID 23206265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).