N-[4-(cyanomethyl)phenyl]-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide

C25H22F3N3O5S — CID 43899594

IUPACN-[4-(cyanomethyl)phenyl]-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C25H22F3N3O5S/c1-35-22-11-10-21(15-23(22)36-2)37(33,34)31(20-5-3-4-18(14-20)25(26,27)28)16-24(32)30-19-8-6-17(7-9-19)12-13-29/h3-11,14-15H,12,16H2,1-2H3,(H,30,32)
InChIKeyLRPUKLORGKPJAO-UHFFFAOYSA-N
MW533.53 g/mol
LogP4.62
Rot. Bonds9

About N-[4-(cyanomethyl)phenyl]-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide

N-[4-(cyanomethyl)phenyl]-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide (PubChem CID 43899594) has the molecular formula C25H22F3N3O5S and a molecular weight of 533.53 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
PubChem CID43899594
Molecular FormulaC25H22F3N3O5S
Molecular Weight533.53 g/mol
Exact Mass533.12
IUPAC NameN-[4-(cyanomethyl)phenyl]-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C25H22F3N3O5S/c1-35-22-11-10-21(15-23(22)36-2)37(33,34)31(20-5-3-4-18(14-20)25(26,27)28)16-24(32)30-19-8-6-17(7-9-19)12-13-29/h3-11,14-15H,12,16H2,1-2H3,(H,30,32)
InChIKeyLRPUKLORGKPJAO-UHFFFAOYSA-N
XLogP4.62
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.53
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-acetylphenyl)-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 43899989
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(3,4-dimethoxyphenyl)acetamide
CID 1099952
N-[4-(cyanomethyl)phenyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide
CID 1278436
2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 43899593
N-[4-(cyanomethyl)phenyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetamide
CID 100796916
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1363486
2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N,N-dimethylacetamide
CID 30256407
2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(3-methoxypropyl)acetamide
CID 30257511
N-[3-(4-chlorophenyl)propyl]-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 43901074
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[4-(cyanomethyl)phenyl]acetamide
CID 1278378
2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 43900412
2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[3-(4-ethoxyphenyl)propyl]acetamide
CID 43901277

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide (CID 43899594) is N-[4-(cyanomethyl)phenyl]-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2cccc(C(F)(F)F)c2)cc1OC.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide?
The InChIKey is LRPUKLORGKPJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O5S/c1-35-22-11-10-21(15-23(22)36-2)37(33,34)31(20-5-3-4-18(14-20)25(26,27)28)16-24(32)30-19-8-6-17(7-9-19)12-13-29/h3-11,14-15H,12,16H2,1-2H3,(H,30,32).
What are the key properties of N-[4-(cyanomethyl)phenyl]-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide?
N-[4-(cyanomethyl)phenyl]-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide has a molecular weight of 533.53 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide is sourced from PubChem (CID 43899594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).