N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]methanesulfonamide

C13H19NO4S — CID 110371412

IUPACN-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]methanesulfonamide
SMILESCC(CCNS(C)(=O)=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H19NO4S/c1-10(5-6-14-19(2,15)16)11-3-4-12-13(9-11)18-8-7-17-12/h3-4,9-10,14H,5-8H2,1-2H3
InChIKeyRDSRRKNKNOKCEH-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.50
Rot. Bonds5

About N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]methanesulfonamide

N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]methanesulfonamide (PubChem CID 110371412) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]methanesulfonamide
PubChem CID110371412
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC NameN-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]methanesulfonamide
SMILESCC(CCNS(C)(=O)=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H19NO4S/c1-10(5-6-14-19(2,15)16)11-3-4-12-13(9-11)18-8-7-17-12/h3-4,9-10,14H,5-8H2,1-2H3
InChIKeyRDSRRKNKNOKCEH-UHFFFAOYSA-N
XLogP1.50
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-2-phenylethanesulfonamide
CID 110371439
3-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-ol
CID 82077632
6-[(2S)-butan-2-yl]-2,3-dihydro-1,4-benzodioxine
CID 89291173
N-(3-bromobutyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 113271819
4-(2,3-dihydro-1,4-benzodioxin-6-yl)pentanenitrile
CID 83922145
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfonylethanol
CID 55110743
1-benzyl-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]urea
CID 110371399
N-(4-hydroxypentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 107271149
11-[(2S)-pentan-2-yl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene
CID 7780742
6-(4-bromopentan-2-yl)-2,3-dihydro-1,4-benzodioxine
CID 64720151
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfonylpropan-1-ol
CID 113422307
6-[(1R)-1-(sulfamoylamino)ethyl]-2,3-dihydro-1,4-benzodioxine
CID 95135138

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]methanesulfonamide?
The IUPAC name of N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]methanesulfonamide (CID 110371412) is N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]methanesulfonamide.
What is the SMILES notation for N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]methanesulfonamide?
The canonical SMILES for N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]methanesulfonamide is CC(CCNS(C)(=O)=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]methanesulfonamide?
The InChIKey is RDSRRKNKNOKCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-10(5-6-14-19(2,15)16)11-3-4-12-13(9-11)18-8-7-17-12/h3-4,9-10,14H,5-8H2,1-2H3.
What are the key properties of N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]methanesulfonamide?
N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]methanesulfonamide has a molecular weight of 285.37 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]methanesulfonamide is sourced from PubChem (CID 110371412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).