N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetamide

C19H18ClF3N2O5S — CID 21368159

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetamide
SMILESCCS(=O)(=O)N(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H18ClF3N2O5S/c1-2-31(27,28)25(13-4-6-16-17(10-13)30-8-7-29-16)11-18(26)24-12-3-5-15(20)14(9-12)19(21,22)23/h3-6,9-10H,2,7-8,11H2,1H3,(H,24,26)
InChIKeyCSBVZXXGKRUKGJ-UHFFFAOYSA-N
MW478.88 g/mol
LogP3.92
Rot. Bonds6

About N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetamide (PubChem CID 21368159) has the molecular formula C19H18ClF3N2O5S and a molecular weight of 478.88 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetamide
PubChem CID21368159
Molecular FormulaC19H18ClF3N2O5S
Molecular Weight478.88 g/mol
Exact Mass478.06
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetamide
SMILESCCS(=O)(=O)N(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H18ClF3N2O5S/c1-2-31(27,28)25(13-4-6-16-17(10-13)30-8-7-29-16)11-18(26)24-12-3-5-15(20)14(9-12)19(21,22)23/h3-6,9-10H,2,7-8,11H2,1H3,(H,24,26)
InChIKeyCSBVZXXGKRUKGJ-UHFFFAOYSA-N
XLogP3.92
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.88
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-(3,4-dimethoxyphenyl)acetamide
CID 21366786
2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
CID 21173515
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 110372029
dimethyl 5-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]benzene-1,3-dicarboxylate
CID 21368262
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-methyl-N-methylsulfonylanilino)acetamide
CID 51342561
N-(2,6-difluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetamide
CID 21173459
2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-pyridin-3-ylacetamide
CID 21173387
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)acetamide
CID 24534208
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(4-methylphenyl)acetamide
CID 1372309
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 126270431
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylprop-2-enamide
CID 43008618
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-fluorophenyl)acetamide
CID 113156578

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetamide (CID 21368159) is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetamide is CCS(=O)(=O)N(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetamide?
The InChIKey is CSBVZXXGKRUKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2O5S/c1-2-31(27,28)25(13-4-6-16-17(10-13)30-8-7-29-16)11-18(26)24-12-3-5-15(20)14(9-12)19(21,22)23/h3-6,9-10H,2,7-8,11H2,1H3,(H,24,26).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetamide has a molecular weight of 478.88 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetamide is sourced from PubChem (CID 21368159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).