2-(4-fluoro-N-methylsulfonylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide

C22H19F4N3O5S2 — CID 43879912

IUPAC2-(4-fluoro-N-methylsulfonylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide
SMILESCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H19F4N3O5S2/c1-35(31,32)29(19-9-5-16(23)6-10-19)14-21(30)27-17-7-11-20(12-8-17)36(33,34)28-18-4-2-3-15(13-18)22(24,25)26/h2-13,28H,14H2,1H3,(H,27,30)
InChIKeyRFBVQNOENUHAOY-UHFFFAOYSA-N
MW545.54 g/mol
LogP4.05
Rot. Bonds8

About 2-(4-fluoro-N-methylsulfonylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide

2-(4-fluoro-N-methylsulfonylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide (PubChem CID 43879912) has the molecular formula C22H19F4N3O5S2 and a molecular weight of 545.54 g/mol. Its IUPAC name is 2-(4-fluoro-N-methylsulfonylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-fluoro-N-methylsulfonylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide
PubChem CID43879912
Molecular FormulaC22H19F4N3O5S2
Molecular Weight545.54 g/mol
Exact Mass545.07
IUPAC Name2-(4-fluoro-N-methylsulfonylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide
SMILESCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H19F4N3O5S2/c1-35(31,32)29(19-9-5-16(23)6-10-19)14-21(30)27-17-7-11-20(12-8-17)36(33,34)28-18-4-2-3-15(13-18)22(24,25)26/h2-13,28H,14H2,1H3,(H,27,30)
InChIKeyRFBVQNOENUHAOY-UHFFFAOYSA-N
XLogP4.05
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.54
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[methylsulfonyl(naphthalen-1-yl)amino]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide
CID 43881585
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 43880198
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]butanamide
CID 19062114
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide
CID 43880179
2-(4-chloro-N-methylsulfonylanilino)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1100011
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]acetamide
CID 43881865
2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide
CID 126181237
N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide
CID 1069109
2-(N-methylsulfonyl-4-phenoxyanilino)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 30169097
N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-2-(4-methyl-N-methylsulfonylanilino)acetamide
CID 2420389
N-(4-fluorophenyl)-2-(N-methylsulfonylanilino)acetamide
CID 773985
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 126254845

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-N-methylsulfonylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide?
The IUPAC name of 2-(4-fluoro-N-methylsulfonylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide (CID 43879912) is 2-(4-fluoro-N-methylsulfonylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide.
What is the SMILES notation for 2-(4-fluoro-N-methylsulfonylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide?
The canonical SMILES for 2-(4-fluoro-N-methylsulfonylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide is CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluoro-N-methylsulfonylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide?
The InChIKey is RFBVQNOENUHAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N3O5S2/c1-35(31,32)29(19-9-5-16(23)6-10-19)14-21(30)27-17-7-11-20(12-8-17)36(33,34)28-18-4-2-3-15(13-18)22(24,25)26/h2-13,28H,14H2,1H3,(H,27,30).
What are the key properties of 2-(4-fluoro-N-methylsulfonylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide?
2-(4-fluoro-N-methylsulfonylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide has a molecular weight of 545.54 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-N-methylsulfonylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 43879912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).