N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylbutane-1-sulfonamide

C15H23NO4S — CID 71685005

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylbutane-1-sulfonamide
SMILESCCCCS(=O)(=O)N(CC)CC1COc2ccccc2O1
InChIInChI=1S/C15H23NO4S/c1-3-5-10-21(17,18)16(4-2)11-13-12-19-14-8-6-7-9-15(14)20-13/h6-9,13H,3-5,10-12H2,1-2H3
InChIKeyBGQNBXJLEDHMCR-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.28
Rot. Bonds7

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylbutane-1-sulfonamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylbutane-1-sulfonamide (PubChem CID 71685005) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylbutane-1-sulfonamide
PubChem CID71685005
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylbutane-1-sulfonamide
SMILESCCCCS(=O)(=O)N(CC)CC1COc2ccccc2O1
InChIInChI=1S/C15H23NO4S/c1-3-5-10-21(17,18)16(4-2)11-13-12-19-14-8-6-7-9-15(14)20-13/h6-9,13H,3-5,10-12H2,1-2H3
InChIKeyBGQNBXJLEDHMCR-UHFFFAOYSA-N
XLogP2.28
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylethanesulfonamide
CID 42925286
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbutane-1-sulfonamide
CID 116815002
1-(4-bromo-2-fluorophenyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylmethanesulfonamide
CID 95734915
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)sulfamoyl]-N,N-dimethylpropanamide
CID 86819904
2-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylethanamine
CID 71902930
4-(diethylsulfamoyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbenzamide
CID 43009629
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-(tetrazol-1-yl)ethanesulfonamide
CID 146104977
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)sulfamoyl]acetic acid
CID 43362091
ethane;3-ethyl-2,3-dihydro-1,4-benzodioxine
CID 54339181
2-(4-chlorophenyl)sulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylethanamine
CID 38369038
2-(4-chlorophenyl)sulfonyl-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylethanamine
CID 38369037
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
CID 60718700

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylbutane-1-sulfonamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylbutane-1-sulfonamide (CID 71685005) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylbutane-1-sulfonamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylbutane-1-sulfonamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylbutane-1-sulfonamide is CCCCS(=O)(=O)N(CC)CC1COc2ccccc2O1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylbutane-1-sulfonamide?
The InChIKey is BGQNBXJLEDHMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-3-5-10-21(17,18)16(4-2)11-13-12-19-14-8-6-7-9-15(14)20-13/h6-9,13H,3-5,10-12H2,1-2H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylbutane-1-sulfonamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylbutane-1-sulfonamide has a molecular weight of 313.42 g/mol, XLogP of 2.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylbutane-1-sulfonamide is sourced from PubChem (CID 71685005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).