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

C20H25NO4S — CID 110371439

IUPACN-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-2-phenylethanesulfonamide
SMILESCC(CCNS(=O)(=O)CCc1ccccc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H25NO4S/c1-16(18-7-8-19-20(15-18)25-13-12-24-19)9-11-21-26(22,23)14-10-17-5-3-2-4-6-17/h2-8,15-16,21H,9-14H2,1H3
InChIKeyCAQMZXLDURYDSO-UHFFFAOYSA-N
MW375.49 g/mol
LogP3.11
Rot. Bonds8

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

N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-2-phenylethanesulfonamide (PubChem CID 110371439) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-2-phenylethanesulfonamide.

Molecular Properties

Compound NameN-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-2-phenylethanesulfonamide
PubChem CID110371439
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC NameN-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-2-phenylethanesulfonamide
SMILESCC(CCNS(=O)(=O)CCc1ccccc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H25NO4S/c1-16(18-7-8-19-20(15-18)25-13-12-24-19)9-11-21-26(22,23)14-10-17-5-3-2-4-6-17/h2-8,15-16,21H,9-14H2,1H3
InChIKeyCAQMZXLDURYDSO-UHFFFAOYSA-N
XLogP3.11
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.11
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]methanesulfonamide
CID 110371412
1-benzyl-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]urea
CID 110371399
N-[3-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1-phenylmethanesulfonamide
CID 110371346
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-phenylmethanesulfonamide
CID 33038839
N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2-phenylethanesulfonamide;hydrochloride
CID 52985988
[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]azanium
CID 6934705
3-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-ol
CID 82077632
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
2-(2-fluorophenyl)-N-(3-phenylbutyl)ethanesulfonamide
CID 110356377
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-phenylmethoxyethanamine
CID 82712701
2-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]ethanesulfonamide
CID 113220739
6-[(2S)-butan-2-yl]-2,3-dihydro-1,4-benzodioxine
CID 89291173

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-2-phenylethanesulfonamide?
The IUPAC name of N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-2-phenylethanesulfonamide (CID 110371439) is N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-2-phenylethanesulfonamide.
What is the SMILES notation for N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-2-phenylethanesulfonamide?
The canonical SMILES for N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-2-phenylethanesulfonamide is CC(CCNS(=O)(=O)CCc1ccccc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-2-phenylethanesulfonamide?
The InChIKey is CAQMZXLDURYDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-16(18-7-8-19-20(15-18)25-13-12-24-19)9-11-21-26(22,23)14-10-17-5-3-2-4-6-17/h2-8,15-16,21H,9-14H2,1H3.
What are the key properties of N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-2-phenylethanesulfonamide?
N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-2-phenylethanesulfonamide has a molecular weight of 375.49 g/mol, XLogP of 3.11, 8 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]-2-phenylethanesulfonamide is sourced from PubChem (CID 110371439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).