N-[3-chloro-4-[[2-[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]phenyl]sulfonylbutanamide

C25H19Cl3FN3O5S — CID 11505476

IUPACN-[3-chloro-4-[[2-[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]phenyl]sulfonylbutanamide
SMILESCCCC(=O)NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2F)c(Cl)c1
InChIInChI=1S/C25H19Cl3FN3O5S/c1-2-3-22(33)32-38(35,36)18-5-7-21(20(28)12-18)31-23(34)10-15-4-6-19(27)25(24(15)29)37-17-9-14(13-30)8-16(26)11-17/h4-9,11-12H,2-3,10H2,1H3,(H,31,34)(H,32,33)
InChIKeyQBFFIVWRYKZQOQ-UHFFFAOYSA-N
MW598.87 g/mol
LogP6.24
Rot. Bonds9

About N-[3-chloro-4-[[2-[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]phenyl]sulfonylbutanamide

N-[3-chloro-4-[[2-[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]phenyl]sulfonylbutanamide (PubChem CID 11505476) has the molecular formula C25H19Cl3FN3O5S and a molecular weight of 598.87 g/mol. Its IUPAC name is N-[3-chloro-4-[[2-[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]phenyl]sulfonylbutanamide.

Molecular Properties

Compound NameN-[3-chloro-4-[[2-[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]phenyl]sulfonylbutanamide
PubChem CID11505476
Molecular FormulaC25H19Cl3FN3O5S
Molecular Weight598.87 g/mol
Exact Mass597.01
IUPAC NameN-[3-chloro-4-[[2-[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]phenyl]sulfonylbutanamide
SMILESCCCC(=O)NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2F)c(Cl)c1
InChIInChI=1S/C25H19Cl3FN3O5S/c1-2-3-22(33)32-38(35,36)18-5-7-21(20(28)12-18)31-23(34)10-15-4-6-19(27)25(24(15)29)37-17-9-14(13-30)8-16(26)11-17/h4-9,11-12H,2-3,10H2,1H3,(H,31,34)(H,32,33)
InChIKeyQBFFIVWRYKZQOQ-UHFFFAOYSA-N
XLogP6.24
TPSA125.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.87
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-chloro-4-[[2-[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]phenyl]sulfonylbutanamide with MolForge

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Related Compounds

2-[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]-N-[2-(methylsulfamoyl)phenyl]acetamide
CID 69018128
2-[4-chloro-3-[3-cyano-5-[3-(dimethylamino)prop-1-ynyl]phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide
CID 21079710
2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]-N-(2-chloro-4-sulfamoylphenyl)acetamide
CID 21079637
2-[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]-N-(2-chloro-4-methylphenyl)acetamide
CID 58785172
ethyl 2-[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]acetate
CID 66999191
2-acetamido-5-chloro-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide
CID 68721880
2-[4-chloro-3-(3-cyano-5-cyclopropylphenoxy)-2-fluorophenoxy]-N-(2-chloro-4-sulfamoylphenyl)acetamide
CID 24968175
5-chloro-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-2-ethyl-1H-imidazole-4-carboxamide
CID 59451438
3-chloro-5-(6-chloro-2-fluoro-3-methylphenoxy)benzonitrile
CID 59451640
ethyl 2-[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methylphenyl]acetate
CID 66999330
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-3-methyl-1,2-dihydroimidazole-2-carboxamide
CID 71044225
2-[3-(3-chloro-5-cyanophenoxy)-5-methoxyphenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide
CID 67480750

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[[2-[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]phenyl]sulfonylbutanamide?
The IUPAC name of N-[3-chloro-4-[[2-[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]phenyl]sulfonylbutanamide (CID 11505476) is N-[3-chloro-4-[[2-[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]phenyl]sulfonylbutanamide.
What is the SMILES notation for N-[3-chloro-4-[[2-[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]phenyl]sulfonylbutanamide?
The canonical SMILES for N-[3-chloro-4-[[2-[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]phenyl]sulfonylbutanamide is CCCC(=O)NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2F)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-[[2-[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]phenyl]sulfonylbutanamide?
The InChIKey is QBFFIVWRYKZQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl3FN3O5S/c1-2-3-22(33)32-38(35,36)18-5-7-21(20(28)12-18)31-23(34)10-15-4-6-19(27)25(24(15)29)37-17-9-14(13-30)8-16(26)11-17/h4-9,11-12H,2-3,10H2,1H3,(H,31,34)(H,32,33).
What are the key properties of N-[3-chloro-4-[[2-[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]phenyl]sulfonylbutanamide?
N-[3-chloro-4-[[2-[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]phenyl]sulfonylbutanamide has a molecular weight of 598.87 g/mol, XLogP of 6.24, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[[2-[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]phenyl]sulfonylbutanamide is sourced from PubChem (CID 11505476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).