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

C20H19F3N2O6S — CID 37036057

IUPAC2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoylamino]-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(CCS(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccccc1C(=O)NCC(F)(F)F
InChIInChI=1S/C20H19F3N2O6S/c21-20(22,23)12-24-19(27)14-3-1-2-4-15(14)25-18(26)7-10-32(28,29)13-5-6-16-17(11-13)31-9-8-30-16/h1-6,11H,7-10,12H2,(H,24,27)(H,25,26)
InChIKeySWLZSQJPHJHTQS-UHFFFAOYSA-N
MW472.44 g/mol
LogP2.55
Rot. Bonds7

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

2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoylamino]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 37036057) has the molecular formula C20H19F3N2O6S and a molecular weight of 472.44 g/mol. Its IUPAC name is 2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoylamino]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoylamino]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID37036057
Molecular FormulaC20H19F3N2O6S
Molecular Weight472.44 g/mol
Exact Mass472.09
IUPAC Name2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoylamino]-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(CCS(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccccc1C(=O)NCC(F)(F)F
InChIInChI=1S/C20H19F3N2O6S/c21-20(22,23)12-24-19(27)14-3-1-2-4-15(14)25-18(26)7-10-32(28,29)13-5-6-16-17(11-13)31-9-8-30-16/h1-6,11H,7-10,12H2,(H,24,27)(H,25,26)
InChIKeySWLZSQJPHJHTQS-UHFFFAOYSA-N
XLogP2.55
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.44
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide
CID 26115229
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-fluoro-5-methylphenyl)propanamide
CID 35327498
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoic acid
CID 6496750
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methyl-5-nitrophenyl)propanamide
CID 30951474
2-[3-(benzenesulfonyl)propanoylamino]-N-tert-butylbenzamide
CID 17310177
2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-propylbenzamide
CID 21366928
N-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide
CID 17200397
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-hexylpropanamide
CID 31836506
2-[[4-(dimethylsulfamoyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 17426970
N-(2-amino-2-ethylbutyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propanamide;hydrochloride
CID 119642840
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-5-methylhexan-2-yl]propanamide
CID 31836791
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-2-(ethylamino)propyl]propanamide
CID 120655289

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoylamino]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoylamino]-N-(2,2,2-trifluoroethyl)benzamide (CID 37036057) is 2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoylamino]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoylamino]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoylamino]-N-(2,2,2-trifluoroethyl)benzamide is O=C(CCS(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccccc1C(=O)NCC(F)(F)F.
What is the InChIKey of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoylamino]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is SWLZSQJPHJHTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O6S/c21-20(22,23)12-24-19(27)14-3-1-2-4-15(14)25-18(26)7-10-32(28,29)13-5-6-16-17(11-13)31-9-8-30-16/h1-6,11H,7-10,12H2,(H,24,27)(H,25,26).
What are the key properties of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoylamino]-N-(2,2,2-trifluoroethyl)benzamide?
2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoylamino]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 472.44 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoylamino]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 37036057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).