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

C24H17ClF3N3O5S — CID 11555792

IUPAC2-[4-chloro-2-[3-cyano-5-(trifluoromethyl)benzoyl]phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide
SMILESCc1cc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(C#N)cc(C(F)(F)F)c1
InChIInChI=1S/C24H17ClF3N3O5S/c1-13-6-18(37(30,34)35)3-4-20(13)31-22(32)12-36-21-5-2-17(25)10-19(21)23(33)15-7-14(11-29)8-16(9-15)24(26,27)28/h2-10H,12H2,1H3,(H,31,32)(H2,30,34,35)
InChIKeyUMPSTPLBACSCDI-UHFFFAOYSA-N
MW551.93 g/mol
LogP4.43
Rot. Bonds7

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

2-[4-chloro-2-[3-cyano-5-(trifluoromethyl)benzoyl]phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide (PubChem CID 11555792) has the molecular formula C24H17ClF3N3O5S and a molecular weight of 551.93 g/mol. Its IUPAC name is 2-[4-chloro-2-[3-cyano-5-(trifluoromethyl)benzoyl]phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-2-[3-cyano-5-(trifluoromethyl)benzoyl]phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide
PubChem CID11555792
Molecular FormulaC24H17ClF3N3O5S
Molecular Weight551.93 g/mol
Exact Mass551.05
IUPAC Name2-[4-chloro-2-[3-cyano-5-(trifluoromethyl)benzoyl]phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide
SMILESCc1cc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(C#N)cc(C(F)(F)F)c1
InChIInChI=1S/C24H17ClF3N3O5S/c1-13-6-18(37(30,34)35)3-4-20(13)31-22(32)12-36-21-5-2-17(25)10-19(21)23(33)15-7-14(11-29)8-16(9-15)24(26,27)28/h2-10H,12H2,1H3,(H,31,32)(H2,30,34,35)
InChIKeyUMPSTPLBACSCDI-UHFFFAOYSA-N
XLogP4.43
TPSA139.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.93
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[3-cyano-5-(trifluoromethyl)benzoyl]phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide?
The IUPAC name of 2-[4-chloro-2-[3-cyano-5-(trifluoromethyl)benzoyl]phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide (CID 11555792) is 2-[4-chloro-2-[3-cyano-5-(trifluoromethyl)benzoyl]phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-[4-chloro-2-[3-cyano-5-(trifluoromethyl)benzoyl]phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-[4-chloro-2-[3-cyano-5-(trifluoromethyl)benzoyl]phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide is Cc1cc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(C#N)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-chloro-2-[3-cyano-5-(trifluoromethyl)benzoyl]phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide?
The InChIKey is UMPSTPLBACSCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3N3O5S/c1-13-6-18(37(30,34)35)3-4-20(13)31-22(32)12-36-21-5-2-17(25)10-19(21)23(33)15-7-14(11-29)8-16(9-15)24(26,27)28/h2-10H,12H2,1H3,(H,31,32)(H2,30,34,35).
What are the key properties of 2-[4-chloro-2-[3-cyano-5-(trifluoromethyl)benzoyl]phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide?
2-[4-chloro-2-[3-cyano-5-(trifluoromethyl)benzoyl]phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide has a molecular weight of 551.93 g/mol, XLogP of 4.43, 7 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-cyano-5-(trifluoromethyl)benzoyl]phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 11555792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).