3-[2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]acetyl]-N,N-dimethylbenzenesulfonamide

C21H26F3N3O3S — CID 110828929

IUPAC3-[2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]acetyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)C(CNCC(=O)c1cccc(S(=O)(=O)N(C)C)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H26F3N3O3S/c1-26(2)19(15-8-10-17(11-9-15)21(22,23)24)13-25-14-20(28)16-6-5-7-18(12-16)31(29,30)27(3)4/h5-12,19,25H,13-14H2,1-4H3
InChIKeyFAPCOEHPRYMLLB-UHFFFAOYSA-N
MW457.52 g/mol
LogP3.03
Rot. Bonds9

About 3-[2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]acetyl]-N,N-dimethylbenzenesulfonamide

3-[2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]acetyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 110828929) has the molecular formula C21H26F3N3O3S and a molecular weight of 457.52 g/mol. Its IUPAC name is 3-[2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]acetyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]acetyl]-N,N-dimethylbenzenesulfonamide
PubChem CID110828929
Molecular FormulaC21H26F3N3O3S
Molecular Weight457.52 g/mol
Exact Mass457.16
IUPAC Name3-[2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]acetyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)C(CNCC(=O)c1cccc(S(=O)(=O)N(C)C)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H26F3N3O3S/c1-26(2)19(15-8-10-17(11-9-15)21(22,23)24)13-25-14-20(28)16-6-5-7-18(12-16)31(29,30)27(3)4/h5-12,19,25H,13-14H2,1-4H3
InChIKeyFAPCOEHPRYMLLB-UHFFFAOYSA-N
XLogP3.03
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]ethanone
CID 110829205
3-[2-[[2-(2-chlorophenyl)-2-(diethylamino)ethyl]amino]acetyl]-N,N-dimethylbenzenesulfonamide
CID 110828908
2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-1-(4-morpholin-4-ylsulfonylphenyl)ethanone
CID 110828522
2-[[2-(dimethylamino)-2-phenylethyl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110829028
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]ethanone
CID 110829171
2-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-1-phenylethanone
CID 110825230
[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 2337896
N,N-dimethyl-3-[2-(4-methylanilino)acetyl]benzenesulfonamide
CID 110824384
2-[[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829452
[(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3-(dimethylsulfamoyl)benzoate
CID 2355172
N,N-dimethyl-3-[2-(2-methylanilino)acetyl]benzenesulfonamide
CID 110824385
3-[2-[[2-(furan-2-yl)-2-morpholin-4-ylethyl]amino]acetyl]-N,N-dimethylbenzenesulfonamide
CID 110828918

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]acetyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]acetyl]-N,N-dimethylbenzenesulfonamide (CID 110828929) is 3-[2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]acetyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]acetyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]acetyl]-N,N-dimethylbenzenesulfonamide is CN(C)C(CNCC(=O)c1cccc(S(=O)(=O)N(C)C)c1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]acetyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is FAPCOEHPRYMLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O3S/c1-26(2)19(15-8-10-17(11-9-15)21(22,23)24)13-25-14-20(28)16-6-5-7-18(12-16)31(29,30)27(3)4/h5-12,19,25H,13-14H2,1-4H3.
What are the key properties of 3-[2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]acetyl]-N,N-dimethylbenzenesulfonamide?
3-[2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]acetyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 457.52 g/mol, XLogP of 3.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]acetyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 110828929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).