2-[4-chloro-2-[3-methyl-5-(trifluoromethyl)benzoyl]phenoxy]-N-[2-methyl-4-(3-sulfamoylpropoxy)phenyl]acetamide

C27H26ClF3N2O6S — CID 162577845

IUPAC2-[4-chloro-2-[3-methyl-5-(trifluoromethyl)benzoyl]phenoxy]-N-[2-methyl-4-(3-sulfamoylpropoxy)phenyl]acetamide
SMILESCc1cc(C(=O)c2cc(Cl)ccc2OCC(=O)Nc2ccc(OCCCS(N)(=O)=O)cc2C)cc(C(F)(F)F)c1
InChIInChI=1S/C27H26ClF3N2O6S/c1-16-10-18(13-19(11-16)27(29,30)31)26(35)22-14-20(28)4-7-24(22)39-15-25(34)33-23-6-5-21(12-17(23)2)38-8-3-9-40(32,36)37/h4-7,10-14H,3,8-9,15H2,1-2H3,(H,33,34)(H2,32,36,37)
InChIKeyFWMLLYDWLSCZIV-UHFFFAOYSA-N
MW599.03 g/mol
LogP5.28
Rot. Bonds11

About 2-[4-chloro-2-[3-methyl-5-(trifluoromethyl)benzoyl]phenoxy]-N-[2-methyl-4-(3-sulfamoylpropoxy)phenyl]acetamide

2-[4-chloro-2-[3-methyl-5-(trifluoromethyl)benzoyl]phenoxy]-N-[2-methyl-4-(3-sulfamoylpropoxy)phenyl]acetamide (PubChem CID 162577845) has the molecular formula C27H26ClF3N2O6S and a molecular weight of 599.03 g/mol. Its IUPAC name is 2-[4-chloro-2-[3-methyl-5-(trifluoromethyl)benzoyl]phenoxy]-N-[2-methyl-4-(3-sulfamoylpropoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-chloro-2-[3-methyl-5-(trifluoromethyl)benzoyl]phenoxy]-N-[2-methyl-4-(3-sulfamoylpropoxy)phenyl]acetamide
PubChem CID162577845
Molecular FormulaC27H26ClF3N2O6S
Molecular Weight599.03 g/mol
Exact Mass598.12
IUPAC Name2-[4-chloro-2-[3-methyl-5-(trifluoromethyl)benzoyl]phenoxy]-N-[2-methyl-4-(3-sulfamoylpropoxy)phenyl]acetamide
SMILESCc1cc(C(=O)c2cc(Cl)ccc2OCC(=O)Nc2ccc(OCCCS(N)(=O)=O)cc2C)cc(C(F)(F)F)c1
InChIInChI=1S/C27H26ClF3N2O6S/c1-16-10-18(13-19(11-16)27(29,30)31)26(35)22-14-20(28)4-7-24(22)39-15-25(34)33-23-6-5-21(12-17(23)2)38-8-3-9-40(32,36)37/h4-7,10-14H,3,8-9,15H2,1-2H3,(H,33,34)(H2,32,36,37)
InChIKeyFWMLLYDWLSCZIV-UHFFFAOYSA-N
XLogP5.28
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.03
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-chloro-2-[3-methyl-5-(trifluoromethyl)benzoyl]phenoxy]acetic acid
CID 143206756
(1E)-N-[4-[[2-[4-chloro-2-[3-cyano-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-2-methylpropanimidate
CID 23596848
2-[4-chloro-2-(3-chloro-5-isocyanobenzoyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide
CID 23596816
2-[4-chloro-2-[4-isocyano-2-(trifluoromethyl)benzoyl]phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide
CID 58962683
2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[4-(cyclopropylsulfamoyl)-2-methylphenyl]acetamide
CID 58962489
2-(2-benzoyl-4-chlorophenoxy)-N-(2-methylphenyl)acetamide;ethane
CID 142824393
2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]-N-[2-methyl-4-[3-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]propoxy]phenyl]acetamide
CID 44529474
N-[4-[[2-[4-chloro-2-(3-cyano-5-methylbenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-3-piperidin-1-ylpropanamide
CID 142167331
2-[3-(2-bromo-5-chlorophenoxy)-4-chlorophenyl]-N-[2-methyl-4-(3-sulfamoylpropoxy)phenyl]acetamide
CID 21079556
2-[4-chloro-2-(1,3-thiazole-2-carbonyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide
CID 23149112
4-[3-chloro-4-[[2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-2-fluorophenyl]-N-hydroxy-2,2-dimethylbut-3-ynamide
CID 11721494
N-[4-[[2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-2-methylpropanamide
CID 10303876

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[3-methyl-5-(trifluoromethyl)benzoyl]phenoxy]-N-[2-methyl-4-(3-sulfamoylpropoxy)phenyl]acetamide?
The IUPAC name of 2-[4-chloro-2-[3-methyl-5-(trifluoromethyl)benzoyl]phenoxy]-N-[2-methyl-4-(3-sulfamoylpropoxy)phenyl]acetamide (CID 162577845) is 2-[4-chloro-2-[3-methyl-5-(trifluoromethyl)benzoyl]phenoxy]-N-[2-methyl-4-(3-sulfamoylpropoxy)phenyl]acetamide.
What is the SMILES notation for 2-[4-chloro-2-[3-methyl-5-(trifluoromethyl)benzoyl]phenoxy]-N-[2-methyl-4-(3-sulfamoylpropoxy)phenyl]acetamide?
The canonical SMILES for 2-[4-chloro-2-[3-methyl-5-(trifluoromethyl)benzoyl]phenoxy]-N-[2-methyl-4-(3-sulfamoylpropoxy)phenyl]acetamide is Cc1cc(C(=O)c2cc(Cl)ccc2OCC(=O)Nc2ccc(OCCCS(N)(=O)=O)cc2C)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-chloro-2-[3-methyl-5-(trifluoromethyl)benzoyl]phenoxy]-N-[2-methyl-4-(3-sulfamoylpropoxy)phenyl]acetamide?
The InChIKey is FWMLLYDWLSCZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N2O6S/c1-16-10-18(13-19(11-16)27(29,30)31)26(35)22-14-20(28)4-7-24(22)39-15-25(34)33-23-6-5-21(12-17(23)2)38-8-3-9-40(32,36)37/h4-7,10-14H,3,8-9,15H2,1-2H3,(H,33,34)(H2,32,36,37).
What are the key properties of 2-[4-chloro-2-[3-methyl-5-(trifluoromethyl)benzoyl]phenoxy]-N-[2-methyl-4-(3-sulfamoylpropoxy)phenyl]acetamide?
2-[4-chloro-2-[3-methyl-5-(trifluoromethyl)benzoyl]phenoxy]-N-[2-methyl-4-(3-sulfamoylpropoxy)phenyl]acetamide has a molecular weight of 599.03 g/mol, XLogP of 5.28, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[3-methyl-5-(trifluoromethyl)benzoyl]phenoxy]-N-[2-methyl-4-(3-sulfamoylpropoxy)phenyl]acetamide is sourced from PubChem (CID 162577845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).