N-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoethyl]-4-ethylsulfonylbenzamide

C19H19NO6S — CID 86796510

IUPACN-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoethyl]-4-ethylsulfonylbenzamide
SMILESCCS(=O)(=O)c1ccc(C(=O)NCC(=O)c2cccc3c2OCCO3)cc1
InChIInChI=1S/C19H19NO6S/c1-2-27(23,24)14-8-6-13(7-9-14)19(22)20-12-16(21)15-4-3-5-17-18(15)26-11-10-25-17/h3-9H,2,10-12H2,1H3,(H,20,22)
InChIKeyYUHTZDNZEAVNFS-UHFFFAOYSA-N
MW389.43 g/mol
LogP1.86
Rot. Bonds6

About N-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoethyl]-4-ethylsulfonylbenzamide

N-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoethyl]-4-ethylsulfonylbenzamide (PubChem CID 86796510) has the molecular formula C19H19NO6S and a molecular weight of 389.43 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoethyl]-4-ethylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoethyl]-4-ethylsulfonylbenzamide
PubChem CID86796510
Molecular FormulaC19H19NO6S
Molecular Weight389.43 g/mol
Exact Mass389.09
IUPAC NameN-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoethyl]-4-ethylsulfonylbenzamide
SMILESCCS(=O)(=O)c1ccc(C(=O)NCC(=O)c2cccc3c2OCCO3)cc1
InChIInChI=1S/C19H19NO6S/c1-2-27(23,24)14-8-6-13(7-9-14)19(22)20-12-16(21)15-4-3-5-17-18(15)26-11-10-25-17/h3-9H,2,10-12H2,1H3,(H,20,22)
InChIKeyYUHTZDNZEAVNFS-UHFFFAOYSA-N
XLogP1.86
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-amino-2-oxoethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 63902687
4-ethylsulfonyl-N-(2-hydroxyethyl)benzamide
CID 96664940
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylsulfonylbutan-1-one
CID 105084270
N-(3-amino-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 62666688
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(2-methylphenyl)butane-1,4-dione
CID 90363736
N-(1-aminopropan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 63733821
N-[2-(2-methylpropanoylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 68725763
N-[3-(methylamino)propyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 43614601
N-[(2S)-1-aminopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride
CID 120505422
N-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 62087219
N-[2-(methylamino)propyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 103512634
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-methylphenyl)butane-1,4-dione
CID 90363738

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoethyl]-4-ethylsulfonylbenzamide?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoethyl]-4-ethylsulfonylbenzamide (CID 86796510) is N-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoethyl]-4-ethylsulfonylbenzamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoethyl]-4-ethylsulfonylbenzamide?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoethyl]-4-ethylsulfonylbenzamide is CCS(=O)(=O)c1ccc(C(=O)NCC(=O)c2cccc3c2OCCO3)cc1.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoethyl]-4-ethylsulfonylbenzamide?
The InChIKey is YUHTZDNZEAVNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6S/c1-2-27(23,24)14-8-6-13(7-9-14)19(22)20-12-16(21)15-4-3-5-17-18(15)26-11-10-25-17/h3-9H,2,10-12H2,1H3,(H,20,22).
What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoethyl]-4-ethylsulfonylbenzamide?
N-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoethyl]-4-ethylsulfonylbenzamide has a molecular weight of 389.43 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoethyl]-4-ethylsulfonylbenzamide is sourced from PubChem (CID 86796510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).