2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylanilino]-N-(2,2,2-trifluoroethyl)acetamide

C19H19F3N2O5S — CID 47004237

IUPAC2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylanilino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCc1cccc(N(CC(=O)NCC(F)(F)F)S(=O)(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C19H19F3N2O5S/c1-13-3-2-4-14(9-13)24(11-18(25)23-12-19(20,21)22)30(26,27)15-5-6-16-17(10-15)29-8-7-28-16/h2-6,9-10H,7-8,11-12H2,1H3,(H,23,25)
InChIKeyITZJVSCJOAUXES-UHFFFAOYSA-N
MW444.43 g/mol
LogP2.64
Rot. Bonds6

About 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylanilino]-N-(2,2,2-trifluoroethyl)acetamide

2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylanilino]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 47004237) has the molecular formula C19H19F3N2O5S and a molecular weight of 444.43 g/mol. Its IUPAC name is 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylanilino]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylanilino]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID47004237
Molecular FormulaC19H19F3N2O5S
Molecular Weight444.43 g/mol
Exact Mass444.10
IUPAC Name2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylanilino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCc1cccc(N(CC(=O)NCC(F)(F)F)S(=O)(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C19H19F3N2O5S/c1-13-3-2-4-14(9-13)24(11-18(25)23-12-19(20,21)22)30(26,27)15-5-6-16-17(10-15)29-8-7-28-16/h2-6,9-10H,7-8,11-12H2,1H3,(H,23,25)
InChIKeyITZJVSCJOAUXES-UHFFFAOYSA-N
XLogP2.64
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.43
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylanilino]-N-(oxolan-2-ylmethyl)acetamide
CID 4848561
N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 29410978
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-(2-methylphenyl)acetamide
CID 30257800
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-(2-phenylethyl)acetamide
CID 30257296
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(4-methylphenyl)methyl]acetamide
CID 1006651
N-(2-cyclohexylsulfanylethyl)-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide
CID 30267049
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 1075752
2-[3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)anilino]-N,N-dimethylacetamide
CID 19260298
2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 2279432
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-(4-iodophenyl)acetamide
CID 43899450
N-[(3,4-diethoxyphenyl)methyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide
CID 43901027
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide
CID 30272543

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylanilino]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylanilino]-N-(2,2,2-trifluoroethyl)acetamide (CID 47004237) is 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylanilino]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylanilino]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylanilino]-N-(2,2,2-trifluoroethyl)acetamide is Cc1cccc(N(CC(=O)NCC(F)(F)F)S(=O)(=O)c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylanilino]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is ITZJVSCJOAUXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O5S/c1-13-3-2-4-14(9-13)24(11-18(25)23-12-19(20,21)22)30(26,27)15-5-6-16-17(10-15)29-8-7-28-16/h2-6,9-10H,7-8,11-12H2,1H3,(H,23,25).
What are the key properties of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylanilino]-N-(2,2,2-trifluoroethyl)acetamide?
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylanilino]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 444.43 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylanilino]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 47004237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).