N-hexyl-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide

C22H27F3N2O3S — CID 127046267

IUPACN-hexyl-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
SMILESCCCCCCNC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H27F3N2O3S/c1-3-4-5-6-14-26-21(28)16-27(19-9-7-8-18(15-19)22(23,24)25)31(29,30)20-12-10-17(2)11-13-20/h7-13,15H,3-6,14,16H2,1-2H3,(H,26,28)
InChIKeyBJXGBUQBEFYRMG-UHFFFAOYSA-N
MW456.53 g/mol
LogP4.91
Rot. Bonds10

About N-hexyl-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide

N-hexyl-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide (PubChem CID 127046267) has the molecular formula C22H27F3N2O3S and a molecular weight of 456.53 g/mol. Its IUPAC name is N-hexyl-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide.

Molecular Properties

Compound NameN-hexyl-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
PubChem CID127046267
Molecular FormulaC22H27F3N2O3S
Molecular Weight456.53 g/mol
Exact Mass456.17
IUPAC NameN-hexyl-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
SMILESCCCCCCNC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H27F3N2O3S/c1-3-4-5-6-14-26-21(28)16-27(19-9-7-8-18(15-19)22(23,24)25)31(29,30)20-12-10-17(2)11-13-20/h7-13,15H,3-6,14,16H2,1-2H3,(H,26,28)
InChIKeyBJXGBUQBEFYRMG-UHFFFAOYSA-N
XLogP4.91
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-cyclopentyloxypropyl)-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 30215284
N-(2-tert-butylsulfanylethyl)-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 2286892
N-butyl-2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126128117
2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylsulfanylethyl)acetamide
CID 51344306
N-[3-(3-methylphenyl)propyl]-2-[3-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]sulfonylanilino]acetamide
CID 44530184
N-[(2S)-3-methylbutan-2-yl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 100562884
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-butylacetamide
CID 126116858
N-[(2-methylphenyl)methyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 1339113
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(3-methoxypropyl)acetamide
CID 2889686
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 126031786
2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-pentylacetamide
CID 126317365
N-(3-fluorophenyl)-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 126032178

Frequently Asked Questions

What is the IUPAC name of N-hexyl-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide?
The IUPAC name of N-hexyl-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide (CID 127046267) is N-hexyl-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide.
What is the SMILES notation for N-hexyl-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide?
The canonical SMILES for N-hexyl-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide is CCCCCCNC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-hexyl-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide?
The InChIKey is BJXGBUQBEFYRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N2O3S/c1-3-4-5-6-14-26-21(28)16-27(19-9-7-8-18(15-19)22(23,24)25)31(29,30)20-12-10-17(2)11-13-20/h7-13,15H,3-6,14,16H2,1-2H3,(H,26,28).
What are the key properties of N-hexyl-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide?
N-hexyl-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide has a molecular weight of 456.53 g/mol, XLogP of 4.91, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide is sourced from PubChem (CID 127046267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).