7-(diethylaminomethyl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide

C13H20N2O4S — CID 83271643

IUPAC7-(diethylaminomethyl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide
SMILESCCN(CC)Cc1cc2c(c(S(N)(=O)=O)c1)OCCO2
InChIInChI=1S/C13H20N2O4S/c1-3-15(4-2)9-10-7-11-13(19-6-5-18-11)12(8-10)20(14,16)17/h7-8H,3-6,9H2,1-2H3,(H2,14,16,17)
InChIKeyBARIBEWNIDQAKW-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.95
Rot. Bonds5

About 7-(diethylaminomethyl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide

7-(diethylaminomethyl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide (PubChem CID 83271643) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 7-(diethylaminomethyl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide.

Molecular Properties

Compound Name7-(diethylaminomethyl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide
PubChem CID83271643
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name7-(diethylaminomethyl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide
SMILESCCN(CC)Cc1cc2c(c(S(N)(=O)=O)c1)OCCO2
InChIInChI=1S/C13H20N2O4S/c1-3-15(4-2)9-10-7-11-13(19-6-5-18-11)12(8-10)20(14,16)17/h7-8H,3-6,9H2,1-2H3,(H2,14,16,17)
InChIKeyBARIBEWNIDQAKW-UHFFFAOYSA-N
XLogP0.95
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(dimethylamino)methyl]-1,3-benzodioxole-4-sulfonamide
CID 83272130
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-ethylamino]-2-methylpropan-2-ol
CID 78964731
5-bromo-7-(bromomethyl)-2,3-dihydro-1,4-benzodioxine
CID 43143965
5-tert-butyl-7-ethyl-2,3-dihydro-1,4-benzodioxine
CID 71106542
2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methylamino]propanoic acid
CID 122036909
(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanamine
CID 43143868
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
CID 103720789
2-[benzyl-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]amino]acetamide
CID 87018043
1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-2-amine
CID 117323267
N,N-dimethyl-7-sulfamoyl-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 65373686
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-propan-2-ylamino]acetic acid
CID 60839136
7-sulfamoyl-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 65375407

Frequently Asked Questions

What is the IUPAC name of 7-(diethylaminomethyl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide?
The IUPAC name of 7-(diethylaminomethyl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide (CID 83271643) is 7-(diethylaminomethyl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide.
What is the SMILES notation for 7-(diethylaminomethyl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide?
The canonical SMILES for 7-(diethylaminomethyl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide is CCN(CC)Cc1cc2c(c(S(N)(=O)=O)c1)OCCO2.
What is the InChIKey of 7-(diethylaminomethyl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide?
The InChIKey is BARIBEWNIDQAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-3-15(4-2)9-10-7-11-13(19-6-5-18-11)12(8-10)20(14,16)17/h7-8H,3-6,9H2,1-2H3,(H2,14,16,17).
What are the key properties of 7-(diethylaminomethyl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide?
7-(diethylaminomethyl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide has a molecular weight of 300.38 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylaminomethyl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide is sourced from PubChem (CID 83271643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).