2-[2-(3-chloro-5-isocyanophenoxy)-4-(trifluoromethoxy)phenoxy]-N-(2-methyl-6-sulfamoyl-3-pyridinyl)acetamide

C22H16ClF3N4O6S — CID 140541101

IUPAC2-[2-(3-chloro-5-isocyanophenoxy)-4-(trifluoromethoxy)phenoxy]-N-(2-methyl-6-sulfamoyl-3-pyridinyl)acetamide
SMILES[C-]#[N+]c1cc(Cl)cc(Oc2cc(OC(F)(F)F)ccc2OCC(=O)Nc2ccc(S(N)(=O)=O)nc2C)c1
InChIInChI=1S/C22H16ClF3N4O6S/c1-12-17(4-6-21(29-12)37(27,32)33)30-20(31)11-34-18-5-3-15(36-22(24,25)26)10-19(18)35-16-8-13(23)7-14(9-16)28-2/h3-10H,11H2,1H3,(H,30,31)(H2,27,32,33)
InChIKeyKKXWAWMPSMGYLW-UHFFFAOYSA-N
MW556.91 g/mol
LogP4.95
Rot. Bonds8

About 2-[2-(3-chloro-5-isocyanophenoxy)-4-(trifluoromethoxy)phenoxy]-N-(2-methyl-6-sulfamoyl-3-pyridinyl)acetamide

2-[2-(3-chloro-5-isocyanophenoxy)-4-(trifluoromethoxy)phenoxy]-N-(2-methyl-6-sulfamoyl-3-pyridinyl)acetamide (PubChem CID 140541101) has the molecular formula C22H16ClF3N4O6S and a molecular weight of 556.91 g/mol. Its IUPAC name is 2-[2-(3-chloro-5-isocyanophenoxy)-4-(trifluoromethoxy)phenoxy]-N-(2-methyl-6-sulfamoyl-3-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[2-(3-chloro-5-isocyanophenoxy)-4-(trifluoromethoxy)phenoxy]-N-(2-methyl-6-sulfamoyl-3-pyridinyl)acetamide
PubChem CID140541101
Molecular FormulaC22H16ClF3N4O6S
Molecular Weight556.91 g/mol
Exact Mass556.04
IUPAC Name2-[2-(3-chloro-5-isocyanophenoxy)-4-(trifluoromethoxy)phenoxy]-N-(2-methyl-6-sulfamoyl-3-pyridinyl)acetamide
SMILES[C-]#[N+]c1cc(Cl)cc(Oc2cc(OC(F)(F)F)ccc2OCC(=O)Nc2ccc(S(N)(=O)=O)nc2C)c1
InChIInChI=1S/C22H16ClF3N4O6S/c1-12-17(4-6-21(29-12)37(27,32)33)30-20(31)11-34-18-5-3-15(36-22(24,25)26)10-19(18)35-16-8-13(23)7-14(9-16)28-2/h3-10H,11H2,1H3,(H,30,31)(H2,27,32,33)
InChIKeyKKXWAWMPSMGYLW-UHFFFAOYSA-N
XLogP4.95
TPSA134.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.91
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-chloro-5-cyanophenoxy)-4-(trifluoromethoxy)phenoxy]-N-(2-methyl-6-sulfamoyl-3-pyridinyl)acetamide
CID 69077628
2-[4-chloro-2-(3-chloro-5-cyanophenyl)sulfonylphenoxy]-N-(2-methyl-6-sulfamoyl-3-pyridinyl)acetamide
CID 69076568
2-[4-chloro-2-(3-chloro-5-isocyanobenzoyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide
CID 23596816
N-[2-chloro-4-(3,3-dimethylbut-1-ynyl)phenyl]-2-[3-(3-chloro-5-isocyanophenoxy)-2-fluoro-4-methylphenoxy]acetamide
CID 90695359
2-[4-chloro-2-[4-isocyano-2-(trifluoromethyl)benzoyl]phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide
CID 58962683
N-(6-aminosulfanyl-2-methyl-3-pyridinyl)-2-[4-chloro-2-(3,5-dicyanophenoxy)phenoxy]acetamide
CID 143250344
2-[4-chloro-2-(4-isocyanothiophene-2-carbonyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide
CID 58962427
2-[3-(3-chloro-5-methylphenoxy)-5-methylphenoxy]-N-(2-chloro-4-sulfamoylphenyl)acetamide
CID 143402513
ethyl 2-[3-(3-chloro-5-isocyanophenoxy)-2-fluoro-4-methylphenoxy]acetate
CID 90869128
2-(4-chloro-3-fluorophenoxy)-N-[6-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-3-pyridinyl]acetamide
CID 139571859
2-[2-(5-bromonaphthalen-2-yl)oxy-4-fluorophenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide
CID 71592070
2-(4-chloro-2-methylphenoxy)-N-(2-methyl-5-sulfamoylphenyl)acetamide
CID 3907497

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-5-isocyanophenoxy)-4-(trifluoromethoxy)phenoxy]-N-(2-methyl-6-sulfamoyl-3-pyridinyl)acetamide?
The IUPAC name of 2-[2-(3-chloro-5-isocyanophenoxy)-4-(trifluoromethoxy)phenoxy]-N-(2-methyl-6-sulfamoyl-3-pyridinyl)acetamide (CID 140541101) is 2-[2-(3-chloro-5-isocyanophenoxy)-4-(trifluoromethoxy)phenoxy]-N-(2-methyl-6-sulfamoyl-3-pyridinyl)acetamide.
What is the SMILES notation for 2-[2-(3-chloro-5-isocyanophenoxy)-4-(trifluoromethoxy)phenoxy]-N-(2-methyl-6-sulfamoyl-3-pyridinyl)acetamide?
The canonical SMILES for 2-[2-(3-chloro-5-isocyanophenoxy)-4-(trifluoromethoxy)phenoxy]-N-(2-methyl-6-sulfamoyl-3-pyridinyl)acetamide is [C-]#[N+]c1cc(Cl)cc(Oc2cc(OC(F)(F)F)ccc2OCC(=O)Nc2ccc(S(N)(=O)=O)nc2C)c1.
What is the InChIKey of 2-[2-(3-chloro-5-isocyanophenoxy)-4-(trifluoromethoxy)phenoxy]-N-(2-methyl-6-sulfamoyl-3-pyridinyl)acetamide?
The InChIKey is KKXWAWMPSMGYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N4O6S/c1-12-17(4-6-21(29-12)37(27,32)33)30-20(31)11-34-18-5-3-15(36-22(24,25)26)10-19(18)35-16-8-13(23)7-14(9-16)28-2/h3-10H,11H2,1H3,(H,30,31)(H2,27,32,33).
What are the key properties of 2-[2-(3-chloro-5-isocyanophenoxy)-4-(trifluoromethoxy)phenoxy]-N-(2-methyl-6-sulfamoyl-3-pyridinyl)acetamide?
2-[2-(3-chloro-5-isocyanophenoxy)-4-(trifluoromethoxy)phenoxy]-N-(2-methyl-6-sulfamoyl-3-pyridinyl)acetamide has a molecular weight of 556.91 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-5-isocyanophenoxy)-4-(trifluoromethoxy)phenoxy]-N-(2-methyl-6-sulfamoyl-3-pyridinyl)acetamide is sourced from PubChem (CID 140541101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).