3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-N,N-diethyl-2-oxo-1,3-benzoxazole-6-sulfonamide

C21H22N2O7S — CID 19259699

IUPAC3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-N,N-diethyl-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)oc(=O)n2CC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H22N2O7S/c1-3-22(4-2)31(26,27)15-6-7-16-19(12-15)30-21(25)23(16)13-17(24)14-5-8-18-20(11-14)29-10-9-28-18/h5-8,11-12H,3-4,9-10,13H2,1-2H3
InChIKeyNSCYOLZOENLLFB-UHFFFAOYSA-N
MW446.48 g/mol
LogP2.28
Rot. Bonds7

About 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-N,N-diethyl-2-oxo-1,3-benzoxazole-6-sulfonamide

3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-N,N-diethyl-2-oxo-1,3-benzoxazole-6-sulfonamide (PubChem CID 19259699) has the molecular formula C21H22N2O7S and a molecular weight of 446.48 g/mol. Its IUPAC name is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-N,N-diethyl-2-oxo-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound Name3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-N,N-diethyl-2-oxo-1,3-benzoxazole-6-sulfonamide
PubChem CID19259699
Molecular FormulaC21H22N2O7S
Molecular Weight446.48 g/mol
Exact Mass446.11
IUPAC Name3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-N,N-diethyl-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)oc(=O)n2CC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H22N2O7S/c1-3-22(4-2)31(26,27)15-6-7-16-19(12-15)30-21(25)23(16)13-17(24)14-5-8-18-20(11-14)29-10-9-28-18/h5-8,11-12H,3-4,9-10,13H2,1-2H3
InChIKeyNSCYOLZOENLLFB-UHFFFAOYSA-N
XLogP2.28
TPSA108.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N,N-diethyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2866313
2-[6-(diethylsulfamoyl)-2-oxo-1,3-benzoxazol-3-yl]-N-(4-fluorophenyl)acetamide
CID 19260066
propyl 2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)-2-oxo-1,3-benzoxazol-3-yl]acetate
CID 53052022
3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-N,N-dimethyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 19259684
2-[6-[ethyl(phenyl)sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]-N,N-dimethylacetamide
CID 19259989
3-[(2,4-dichlorophenyl)methyl]-N,N-diethyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 19259716
N-[2-[4-(diethylsulfamoyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 30125754
4-(diethylsulfamoyl)-N-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]benzamide
CID 40784148
6-morpholin-4-ylsulfonyl-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-benzoxazol-2-one
CID 19259809
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 8705320
5-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-N,N-diethyl-1-methylpyrrole-3-sulfonamide
CID 55454599
2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(ethyl)amino]-N-ethylacetamide
CID 24678373

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-N,N-diethyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-N,N-diethyl-2-oxo-1,3-benzoxazole-6-sulfonamide (CID 19259699) is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-N,N-diethyl-2-oxo-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-N,N-diethyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-N,N-diethyl-2-oxo-1,3-benzoxazole-6-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2c(c1)oc(=O)n2CC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-N,N-diethyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The InChIKey is NSCYOLZOENLLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O7S/c1-3-22(4-2)31(26,27)15-6-7-16-19(12-15)30-21(25)23(16)13-17(24)14-5-8-18-20(11-14)29-10-9-28-18/h5-8,11-12H,3-4,9-10,13H2,1-2H3.
What are the key properties of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-N,N-diethyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-N,N-diethyl-2-oxo-1,3-benzoxazole-6-sulfonamide has a molecular weight of 446.48 g/mol, XLogP of 2.28, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-N,N-diethyl-2-oxo-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 19259699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).