2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-[2-[(5-cyano-2-pyridinyl)amino]ethyl]acetamide

C23H22ClN5O4S — CID 166206124

IUPAC2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-[2-[(5-cyano-2-pyridinyl)amino]ethyl]acetamide
SMILESCN(c1ccc(OCC(=O)NCCNc2ccc(C#N)cn2)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClN5O4S/c1-29(34(31,32)21-9-3-18(24)4-10-21)19-5-7-20(8-6-19)33-16-23(30)27-13-12-26-22-11-2-17(14-25)15-28-22/h2-11,15H,12-13,16H2,1H3,(H,26,28)(H,27,30)
InChIKeyXUKNMYMRXDWHSJ-UHFFFAOYSA-N
MW499.98 g/mol
LogP3.04
Rot. Bonds10

About 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-[2-[(5-cyano-2-pyridinyl)amino]ethyl]acetamide

2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-[2-[(5-cyano-2-pyridinyl)amino]ethyl]acetamide (PubChem CID 166206124) has the molecular formula C23H22ClN5O4S and a molecular weight of 499.98 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-[2-[(5-cyano-2-pyridinyl)amino]ethyl]acetamide.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-[2-[(5-cyano-2-pyridinyl)amino]ethyl]acetamide
PubChem CID166206124
Molecular FormulaC23H22ClN5O4S
Molecular Weight499.98 g/mol
Exact Mass499.11
IUPAC Name2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-[2-[(5-cyano-2-pyridinyl)amino]ethyl]acetamide
SMILESCN(c1ccc(OCC(=O)NCCNc2ccc(C#N)cn2)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClN5O4S/c1-29(34(31,32)21-9-3-18(24)4-10-21)19-5-7-20(8-6-19)33-16-23(30)27-13-12-26-22-11-2-17(14-25)15-28-22/h2-11,15H,12-13,16H2,1H3,(H,26,28)(H,27,30)
InChIKeyXUKNMYMRXDWHSJ-UHFFFAOYSA-N
XLogP3.04
TPSA124.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.98
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]acetamide
CID 42989070
2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-[(4-methylphenyl)methyl]acetamide
CID 112775706
[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 4-cyanobenzoate
CID 26203204
2-[4-[benzenesulfonyl(methyl)amino]phenoxy]-N-(2-hydroxyethyl)acetamide
CID 92649083
N-(3-chlorophenyl)-2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]acetamide
CID 2332931
2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N,N-diethylacetamide
CID 7643378
2-(4-chlorophenoxy)-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide
CID 30125973
N-[2-[di(propan-2-yl)amino]ethyl]-2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide
CID 32743662
2-[[2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetyl]amino]acetic acid
CID 4839549
N-[2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl]-2-cyanoacetamide
CID 108537322
2-(4-chlorophenoxy)-N-[4-(dimethylsulfamoyl)phenyl]acetamide
CID 2710578
N-methyl-2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide
CID 17247189

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-[2-[(5-cyano-2-pyridinyl)amino]ethyl]acetamide?
The IUPAC name of 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-[2-[(5-cyano-2-pyridinyl)amino]ethyl]acetamide (CID 166206124) is 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-[2-[(5-cyano-2-pyridinyl)amino]ethyl]acetamide.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-[2-[(5-cyano-2-pyridinyl)amino]ethyl]acetamide?
The canonical SMILES for 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-[2-[(5-cyano-2-pyridinyl)amino]ethyl]acetamide is CN(c1ccc(OCC(=O)NCCNc2ccc(C#N)cn2)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-[2-[(5-cyano-2-pyridinyl)amino]ethyl]acetamide?
The InChIKey is XUKNMYMRXDWHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O4S/c1-29(34(31,32)21-9-3-18(24)4-10-21)19-5-7-20(8-6-19)33-16-23(30)27-13-12-26-22-11-2-17(14-25)15-28-22/h2-11,15H,12-13,16H2,1H3,(H,26,28)(H,27,30).
What are the key properties of 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-[2-[(5-cyano-2-pyridinyl)amino]ethyl]acetamide?
2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-[2-[(5-cyano-2-pyridinyl)amino]ethyl]acetamide has a molecular weight of 499.98 g/mol, XLogP of 3.04, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-[2-[(5-cyano-2-pyridinyl)amino]ethyl]acetamide is sourced from PubChem (CID 166206124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).