2-[4-chloro-2-[4-isocyano-2-(trifluoromethyl)benzoyl]phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide

C24H17ClF3N3O5S — CID 58962683

IUPAC2-[4-chloro-2-[4-isocyano-2-(trifluoromethyl)benzoyl]phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide
SMILES[C-]#[N+]c1ccc(C(=O)c2cc(Cl)ccc2OCC(=O)Nc2ccc(S(N)(=O)=O)cc2C)c(C(F)(F)F)c1
InChIInChI=1S/C24H17ClF3N3O5S/c1-13-9-16(37(29,34)35)5-7-20(13)31-22(32)12-36-21-8-3-14(25)10-18(21)23(33)17-6-4-15(30-2)11-19(17)24(26,27)28/h3-11H,12H2,1H3,(H,31,32)(H2,29,34,35)
InChIKeyUQJLSYHJHDQZBO-UHFFFAOYSA-N
MW551.93 g/mol
LogP5.11
Rot. Bonds7

About 2-[4-chloro-2-[4-isocyano-2-(trifluoromethyl)benzoyl]phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide

2-[4-chloro-2-[4-isocyano-2-(trifluoromethyl)benzoyl]phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide (PubChem CID 58962683) has the molecular formula C24H17ClF3N3O5S and a molecular weight of 551.93 g/mol. Its IUPAC name is 2-[4-chloro-2-[4-isocyano-2-(trifluoromethyl)benzoyl]phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-2-[4-isocyano-2-(trifluoromethyl)benzoyl]phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide
PubChem CID58962683
Molecular FormulaC24H17ClF3N3O5S
Molecular Weight551.93 g/mol
Exact Mass551.05
IUPAC Name2-[4-chloro-2-[4-isocyano-2-(trifluoromethyl)benzoyl]phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide
SMILES[C-]#[N+]c1ccc(C(=O)c2cc(Cl)ccc2OCC(=O)Nc2ccc(S(N)(=O)=O)cc2C)c(C(F)(F)F)c1
InChIInChI=1S/C24H17ClF3N3O5S/c1-13-9-16(37(29,34)35)5-7-20(13)31-22(32)12-36-21-8-3-14(25)10-18(21)23(33)17-6-4-15(30-2)11-19(17)24(26,27)28/h3-11H,12H2,1H3,(H,31,32)(H2,29,34,35)
InChIKeyUQJLSYHJHDQZBO-UHFFFAOYSA-N
XLogP5.11
TPSA119.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.93
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-chloro-2-(4-isocyanothiophene-2-carbonyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide
CID 58962427
2-[4-chloro-2-(3-chloro-5-isocyanobenzoyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide
CID 23596816
2-[4-chloro-2-(1,3-thiazole-2-carbonyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide
CID 23149112
N-(2-methyl-4-sulfamoylphenyl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 103208716
2-(4-chloro-2-methylphenoxy)-N-(2-methyl-5-sulfamoylphenyl)acetamide
CID 3907497
2-[4-chloro-2-[3-methyl-5-(trifluoromethyl)benzoyl]phenoxy]-N-[2-methyl-4-(3-sulfamoylpropoxy)phenyl]acetamide
CID 162577845
2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[4-(cyclopropylsulfamoyl)-2-methylphenyl]acetamide
CID 58962489
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 16518470
2-[4-chloro-2-[(2,4-dimethylphenyl)-hydroxymethyl]phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide
CID 56658120
2-[4-chloro-2-[(3-fluorophenyl)-hydroxymethyl]phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide
CID 56682035
2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[2-methyl-4-(pyridin-4-ylmethylsulfamoyl)phenyl]acetamide
CID 58962429
(1E)-N-[4-[[2-[4-chloro-2-[3-cyano-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-2-methylpropanimidate
CID 23596848

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[4-isocyano-2-(trifluoromethyl)benzoyl]phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide?
The IUPAC name of 2-[4-chloro-2-[4-isocyano-2-(trifluoromethyl)benzoyl]phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide (CID 58962683) is 2-[4-chloro-2-[4-isocyano-2-(trifluoromethyl)benzoyl]phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-[4-chloro-2-[4-isocyano-2-(trifluoromethyl)benzoyl]phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-[4-chloro-2-[4-isocyano-2-(trifluoromethyl)benzoyl]phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide is [C-]#[N+]c1ccc(C(=O)c2cc(Cl)ccc2OCC(=O)Nc2ccc(S(N)(=O)=O)cc2C)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-chloro-2-[4-isocyano-2-(trifluoromethyl)benzoyl]phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide?
The InChIKey is UQJLSYHJHDQZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3N3O5S/c1-13-9-16(37(29,34)35)5-7-20(13)31-22(32)12-36-21-8-3-14(25)10-18(21)23(33)17-6-4-15(30-2)11-19(17)24(26,27)28/h3-11H,12H2,1H3,(H,31,32)(H2,29,34,35).
What are the key properties of 2-[4-chloro-2-[4-isocyano-2-(trifluoromethyl)benzoyl]phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide?
2-[4-chloro-2-[4-isocyano-2-(trifluoromethyl)benzoyl]phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide has a molecular weight of 551.93 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[4-isocyano-2-(trifluoromethyl)benzoyl]phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 58962683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).