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

C23H17ClF3N3O4S — CID 21079718

IUPAC2-[4-chloro-3-[3-cyano-5-(trifluoromethyl)phenoxy]phenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide
SMILESCc1cc(S(N)(=O)=O)ccc1NC(=O)Cc1ccc(Cl)c(Oc2cc(C#N)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C23H17ClF3N3O4S/c1-13-6-18(35(29,32)33)3-5-20(13)30-22(31)10-14-2-4-19(24)21(9-14)34-17-8-15(12-28)7-16(11-17)23(25,26)27/h2-9,11H,10H2,1H3,(H,30,31)(H2,29,32,33)
InChIKeyVJLGAEKBSIXQPB-UHFFFAOYSA-N
MW523.92 g/mol
LogP5.16
Rot. Bonds6

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

2-[4-chloro-3-[3-cyano-5-(trifluoromethyl)phenoxy]phenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide (PubChem CID 21079718) has the molecular formula C23H17ClF3N3O4S and a molecular weight of 523.92 g/mol. Its IUPAC name is 2-[4-chloro-3-[3-cyano-5-(trifluoromethyl)phenoxy]phenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-3-[3-cyano-5-(trifluoromethyl)phenoxy]phenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide
PubChem CID21079718
Molecular FormulaC23H17ClF3N3O4S
Molecular Weight523.92 g/mol
Exact Mass523.06
IUPAC Name2-[4-chloro-3-[3-cyano-5-(trifluoromethyl)phenoxy]phenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide
SMILESCc1cc(S(N)(=O)=O)ccc1NC(=O)Cc1ccc(Cl)c(Oc2cc(C#N)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C23H17ClF3N3O4S/c1-13-6-18(35(29,32)33)3-5-20(13)30-22(31)10-14-2-4-19(24)21(9-14)34-17-8-15(12-28)7-16(11-17)23(25,26)27/h2-9,11H,10H2,1H3,(H,30,31)(H2,29,32,33)
InChIKeyVJLGAEKBSIXQPB-UHFFFAOYSA-N
XLogP5.16
TPSA122.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.92
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[3-cyano-5-(trifluoromethyl)phenoxy]phenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide?
The IUPAC name of 2-[4-chloro-3-[3-cyano-5-(trifluoromethyl)phenoxy]phenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide (CID 21079718) is 2-[4-chloro-3-[3-cyano-5-(trifluoromethyl)phenoxy]phenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-[4-chloro-3-[3-cyano-5-(trifluoromethyl)phenoxy]phenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-[4-chloro-3-[3-cyano-5-(trifluoromethyl)phenoxy]phenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide is Cc1cc(S(N)(=O)=O)ccc1NC(=O)Cc1ccc(Cl)c(Oc2cc(C#N)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 2-[4-chloro-3-[3-cyano-5-(trifluoromethyl)phenoxy]phenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide?
The InChIKey is VJLGAEKBSIXQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N3O4S/c1-13-6-18(35(29,32)33)3-5-20(13)30-22(31)10-14-2-4-19(24)21(9-14)34-17-8-15(12-28)7-16(11-17)23(25,26)27/h2-9,11H,10H2,1H3,(H,30,31)(H2,29,32,33).
What are the key properties of 2-[4-chloro-3-[3-cyano-5-(trifluoromethyl)phenoxy]phenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide?
2-[4-chloro-3-[3-cyano-5-(trifluoromethyl)phenoxy]phenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide has a molecular weight of 523.92 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[3-cyano-5-(trifluoromethyl)phenoxy]phenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 21079718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).