N-[(4-cyanophenyl)methyl]-2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-(2,2,2-trifluoroethyl)acetamide

C21H22F3N3O3S — CID 55993556

IUPACN-[(4-cyanophenyl)methyl]-2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(C#N)cc2)CC(F)(F)F)cc1C
InChIInChI=1S/C21H22F3N3O3S/c1-15-4-9-19(10-16(15)2)31(29,30)26(3)13-20(28)27(14-21(22,23)24)12-18-7-5-17(11-25)6-8-18/h4-10H,12-14H2,1-3H3
InChIKeyLXEXMKJXTUOHAQ-UHFFFAOYSA-N
MW453.49 g/mol
LogP3.39
Rot. Bonds7

About N-[(4-cyanophenyl)methyl]-2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-(2,2,2-trifluoroethyl)acetamide

N-[(4-cyanophenyl)methyl]-2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 55993556) has the molecular formula C21H22F3N3O3S and a molecular weight of 453.49 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID55993556
Molecular FormulaC21H22F3N3O3S
Molecular Weight453.49 g/mol
Exact Mass453.13
IUPAC NameN-[(4-cyanophenyl)methyl]-2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(C#N)cc2)CC(F)(F)F)cc1C
InChIInChI=1S/C21H22F3N3O3S/c1-15-4-9-19(10-16(15)2)31(29,30)26(3)13-20(28)27(14-21(22,23)24)12-18-7-5-17(11-25)6-8-18/h4-10H,12-14H2,1-3H3
InChIKeyLXEXMKJXTUOHAQ-UHFFFAOYSA-N
XLogP3.39
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-cyanophenyl)sulfonyl-methylamino]-N-ethyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 55594335
(2S)-N-[(4-cyanophenyl)methyl]-2-methylsulfonyl-N-(2,2,2-trifluoroethyl)propanamide
CID 95625138
N-[(4-cyanophenyl)methyl]-4-methyl-3-morpholin-4-ylsulfonyl-N-(2,2,2-trifluoroethyl)benzamide
CID 55993802
N-[(4-cyanophenyl)methyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2,2,2-trifluoroethyl)benzamide
CID 55769687
N-[(4-cyanophenyl)methyl]-3-thiophen-3-yl-N-(2,2,2-trifluoroethyl)propanamide
CID 52641991
5-chloro-N-[(4-cyanophenyl)methyl]-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide
CID 55769401
2-[(4-cyanophenyl)sulfonyl-cyclopropylamino]-N-(furan-2-ylmethyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 60522614
4-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylbenzenesulfonamide
CID 24679084
N-cyclohexyl-2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-methylacetamide
CID 55537250
2-[(4-cyanophenyl)sulfonyl-methylamino]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylacetamide
CID 55621554
2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-methyl-N-(4-methylcyclohexyl)acetamide
CID 32919524
2-[(4-cyanophenyl)sulfonyl-methylamino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 31807936

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-(2,2,2-trifluoroethyl)acetamide (CID 55993556) is N-[(4-cyanophenyl)methyl]-2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-(2,2,2-trifluoroethyl)acetamide is Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(C#N)cc2)CC(F)(F)F)cc1C.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is LXEXMKJXTUOHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O3S/c1-15-4-9-19(10-16(15)2)31(29,30)26(3)13-20(28)27(14-21(22,23)24)12-18-7-5-17(11-25)6-8-18/h4-10H,12-14H2,1-3H3.
What are the key properties of N-[(4-cyanophenyl)methyl]-2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-(2,2,2-trifluoroethyl)acetamide?
N-[(4-cyanophenyl)methyl]-2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 453.49 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 55993556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).