2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide

C39H52ClF3N4O12S — CID 171804056

IUPAC2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide
SMILESCOc1ccccc1N(C)S(=O)(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1OCCOCCOCCOCCOCCOCCOCCOCCOCCN
InChIInChI=1S/C39H52ClF3N4O12S/c1-47(34-5-3-4-6-35(34)50-2)60(48,49)37-26-31(32-29-46-38(39(41,42)43)25-30(32)28-45)33(40)27-36(37)59-24-23-58-22-21-57-20-19-56-18-17-55-16-15-54-14-13-53-12-11-52-10-9-51-8-7-44/h3-6,25-27,29H,7-24,44H2,1-2H3
InChIKeyYJIFZCZLQPPKFS-UHFFFAOYSA-N
MW893.37 g/mol
LogP4.60
Rot. Bonds32

About 2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide

2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide (PubChem CID 171804056) has the molecular formula C39H52ClF3N4O12S and a molecular weight of 893.37 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide
PubChem CID171804056
Molecular FormulaC39H52ClF3N4O12S
Molecular Weight893.37 g/mol
Exact Mass892.29
IUPAC Name2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide
SMILESCOc1ccccc1N(C)S(=O)(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1OCCOCCOCCOCCOCCOCCOCCOCCOCCN
InChIInChI=1S/C39H52ClF3N4O12S/c1-47(34-5-3-4-6-35(34)50-2)60(48,49)37-26-31(32-29-46-38(39(41,42)43)25-30(32)28-45)33(40)27-36(37)59-24-23-58-22-21-57-20-19-56-18-17-55-16-15-54-14-13-53-12-11-52-10-9-51-8-7-44/h3-6,25-27,29H,7-24,44H2,1-2H3
InChIKeyYJIFZCZLQPPKFS-UHFFFAOYSA-N
XLogP4.60
TPSA192.38 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds32
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.37
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide 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

2-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[methyl(phenyl)sulfamoyl]phenoxy]acetic acid
CID 59410237
4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(2-hydroxyethyldisulfanyl)-N-(2-methoxyphenyl)-N-methylbenzamide
CID 141327326
2-[4-(carboxymethyl)-7-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 171803914
4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]-3-hydroxybutanoic acid
CID 68603108
4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxy-N-(2-methoxyphenyl)-N-methylbenzamide
CID 140552391
4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-methoxybenzoic acid
CID 68602194
5-[2-chloro-5-[(4,4-dimethyl-2,3-dihydroquinolin-1-yl)sulfonyl]-4-(3-hydroxypropoxy)phenyl]-2-(trifluoromethyl)pyridine-4-carbonitrile
CID 91193204
4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-(2-methylsulfonylphenyl)benzamide
CID 68603129
2-trimethylsilylethyl 2-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]acetate
CID 142789732
3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methylphenoxy]propanoic acid
CID 25159257
3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenoxy]-2-hydroxypropanoic acid
CID 142789764
tert-butyl 2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 171803958

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide?
The IUPAC name of 2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide (CID 171804056) is 2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide is COc1ccccc1N(C)S(=O)(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1OCCOCCOCCOCCOCCOCCOCCOCCOCCN.
What is the InChIKey of 2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide?
The InChIKey is YJIFZCZLQPPKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52ClF3N4O12S/c1-47(34-5-3-4-6-35(34)50-2)60(48,49)37-26-31(32-29-46-38(39(41,42)43)25-30(32)28-45)33(40)27-36(37)59-24-23-58-22-21-57-20-19-56-18-17-55-16-15-54-14-13-53-12-11-52-10-9-51-8-7-44/h3-6,25-27,29H,7-24,44H2,1-2H3.
What are the key properties of 2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide?
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide has a molecular weight of 893.37 g/mol, XLogP of 4.60, 32 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 171804056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).