4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-4-oxobutanamide

C18H26N2O6S — CID 55978666

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-4-oxobutanamide
SMILESCCN(CCCNC(=O)CCC(=O)c1ccc2c(c1)OCCO2)S(C)(=O)=O
InChIInChI=1S/C18H26N2O6S/c1-3-20(27(2,23)24)10-4-9-19-18(22)8-6-15(21)14-5-7-16-17(13-14)26-12-11-25-16/h5,7,13H,3-4,6,8-12H2,1-2H3,(H,19,22)
InChIKeyXAKPCYZYVJMWOS-UHFFFAOYSA-N
MW398.48 g/mol
LogP1.21
Rot. Bonds10

About 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-4-oxobutanamide

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-4-oxobutanamide (PubChem CID 55978666) has the molecular formula C18H26N2O6S and a molecular weight of 398.48 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-4-oxobutanamide
PubChem CID55978666
Molecular FormulaC18H26N2O6S
Molecular Weight398.48 g/mol
Exact Mass398.15
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-4-oxobutanamide
SMILESCCN(CCCNC(=O)CCC(=O)c1ccc2c(c1)OCCO2)S(C)(=O)=O
InChIInChI=1S/C18H26N2O6S/c1-3-20(27(2,23)24)10-4-9-19-18(22)8-6-15(21)14-5-7-16-17(13-14)26-12-11-25-16/h5,7,13H,3-4,6,8-12H2,1-2H3,(H,19,22)
InChIKeyXAKPCYZYVJMWOS-UHFFFAOYSA-N
XLogP1.21
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetamidobutyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 110355187
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(N-methylanilino)propyl]-4-oxobutanamide
CID 51151559
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(N-methylanilino)butyl]-4-oxobutanamide
CID 60566089
N-[3-(3,4-dichlorophenyl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 60583514
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-ethylhexyl)-4-oxobutanamide
CID 112759477
N-[3-(4-bromoanilino)-3-oxopropyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 55978571
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethylamino)butan-1-one
CID 12538037
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-hydroxycyclobutyl)methyl]-4-oxobutanamide
CID 154861528
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N,N-dipropylbutanamide
CID 110344425
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione
CID 90354493
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-(1,3,5-trimethylpyrazol-4-yl)butanamide
CID 30710459
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 4102149

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-4-oxobutanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-4-oxobutanamide (CID 55978666) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-4-oxobutanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-4-oxobutanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-4-oxobutanamide is CCN(CCCNC(=O)CCC(=O)c1ccc2c(c1)OCCO2)S(C)(=O)=O.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-4-oxobutanamide?
The InChIKey is XAKPCYZYVJMWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O6S/c1-3-20(27(2,23)24)10-4-9-19-18(22)8-6-15(21)14-5-7-16-17(13-14)26-12-11-25-16/h5,7,13H,3-4,6,8-12H2,1-2H3,(H,19,22).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-4-oxobutanamide?
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-4-oxobutanamide has a molecular weight of 398.48 g/mol, XLogP of 1.21, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-4-oxobutanamide is sourced from PubChem (CID 55978666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).