2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonylbutanamide

C13H18N2O5S — CID 43101935

IUPAC2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonylbutanamide
SMILESCS(=O)(=O)CCC(N)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H18N2O5S/c1-21(17,18)7-4-10(14)13(16)15-9-2-3-11-12(8-9)20-6-5-19-11/h2-3,8,10H,4-7,14H2,1H3,(H,15,16)
InChIKeyWNRGNUMCRSJRSQ-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.16
Rot. Bonds5

About 2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonylbutanamide

2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonylbutanamide (PubChem CID 43101935) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonylbutanamide.

Molecular Properties

Compound Name2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonylbutanamide
PubChem CID43101935
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonylbutanamide
SMILESCS(=O)(=O)CCC(N)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H18N2O5S/c1-21(17,18)7-4-10(14)13(16)15-9-2-3-11-12(8-9)20-6-5-19-11/h2-3,8,10H,4-7,14H2,1H3,(H,15,16)
InChIKeyWNRGNUMCRSJRSQ-UHFFFAOYSA-N
XLogP0.16
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide;hydrochloride
CID 119261511
(2S)-2-amino-N-(1,3-benzodioxol-5-yl)butanamide
CID 79025249
N-(4-acetamidophenyl)-2-amino-4-methylsulfonylbutanamide
CID 43109034
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methylsulfonylethyl)-1-propan-2-ylurea
CID 126810721
2-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methoxypentanamide
CID 81086085
2-amino-N-(3-fluoro-4-methylphenyl)-4-methylsulfonylbutanamide
CID 24699608
(2R)-2-amino-N-(1,3-benzodioxol-5-yl)-3-methylsulfanylpropanamide
CID 139602945
4-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pentanamide;hydrochloride
CID 120558603
2-amino-N-(3-iodophenyl)-4-methylsulfonylbutanamide
CID 43124627
2-amino-N-(3,5-dimethylphenyl)-4-methylsulfonylbutanamide
CID 24702867
2-amino-4-methylsulfonyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide
CID 43620690
2-amino-N-(3,5-dichlorophenyl)-4-methylsulfonylbutanamide
CID 43094521

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonylbutanamide?
The IUPAC name of 2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonylbutanamide (CID 43101935) is 2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonylbutanamide.
What is the SMILES notation for 2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonylbutanamide?
The canonical SMILES for 2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonylbutanamide is CS(=O)(=O)CCC(N)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonylbutanamide?
The InChIKey is WNRGNUMCRSJRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-21(17,18)7-4-10(14)13(16)15-9-2-3-11-12(8-9)20-6-5-19-11/h2-3,8,10H,4-7,14H2,1H3,(H,15,16).
What are the key properties of 2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonylbutanamide?
2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonylbutanamide has a molecular weight of 314.36 g/mol, XLogP of 0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonylbutanamide is sourced from PubChem (CID 43101935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).