6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2,3-dimethoxyphenyl)methyl]hexanamide

C23H30N2O7S — CID 55582418

IUPAC6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2,3-dimethoxyphenyl)methyl]hexanamide
SMILESCOc1cccc(CNC(=O)CCCCCNS(=O)(=O)c2ccc3c(c2)OCCO3)c1OC
InChIInChI=1S/C23H30N2O7S/c1-29-20-8-6-7-17(23(20)30-2)16-24-22(26)9-4-3-5-12-25-33(27,28)18-10-11-19-21(15-18)32-14-13-31-19/h6-8,10-11,15,25H,3-5,9,12-14,16H2,1-2H3,(H,24,26)
InChIKeyWIBCWOGZTBTUEM-UHFFFAOYSA-N
MW478.57 g/mol
LogP2.63
Rot. Bonds12

About 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2,3-dimethoxyphenyl)methyl]hexanamide

6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2,3-dimethoxyphenyl)methyl]hexanamide (PubChem CID 55582418) has the molecular formula C23H30N2O7S and a molecular weight of 478.57 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2,3-dimethoxyphenyl)methyl]hexanamide.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2,3-dimethoxyphenyl)methyl]hexanamide
PubChem CID55582418
Molecular FormulaC23H30N2O7S
Molecular Weight478.57 g/mol
Exact Mass478.18
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2,3-dimethoxyphenyl)methyl]hexanamide
SMILESCOc1cccc(CNC(=O)CCCCCNS(=O)(=O)c2ccc3c(c2)OCCO3)c1OC
InChIInChI=1S/C23H30N2O7S/c1-29-20-8-6-7-17(23(20)30-2)16-24-22(26)9-4-3-5-12-25-33(27,28)18-10-11-19-21(15-18)32-14-13-31-19/h6-8,10-11,15,25H,3-5,9,12-14,16H2,1-2H3,(H,24,26)
InChIKeyWIBCWOGZTBTUEM-UHFFFAOYSA-N
XLogP2.63
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 30780673
N-(3-aminobutyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 119499319
4-[(3,4-dimethylphenyl)sulfonylamino]-N-[(2-methoxyphenyl)methyl]butanamide
CID 9246232
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(1-methylbenzimidazol-2-yl)methyl]hexanamide
CID 55408550
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(3-propoxyphenyl)hexanamide
CID 34367453
N-[3-[cyclohexyl(methyl)amino]propyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 55827567
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(3-methoxyphenyl)methyl]-N-methylhexanamide
CID 29251280
N-[3-(cyclohexylamino)-3-oxopropyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 55952589
N-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 55346133
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2S)-heptan-2-yl]hexanamide
CID 30381788
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-methylpyrazol-3-yl)hexanamide
CID 24627340
methyl 3-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoyloxymethyl]benzoate
CID 35521425

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2,3-dimethoxyphenyl)methyl]hexanamide?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2,3-dimethoxyphenyl)methyl]hexanamide (CID 55582418) is 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2,3-dimethoxyphenyl)methyl]hexanamide.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2,3-dimethoxyphenyl)methyl]hexanamide?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2,3-dimethoxyphenyl)methyl]hexanamide is COc1cccc(CNC(=O)CCCCCNS(=O)(=O)c2ccc3c(c2)OCCO3)c1OC.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2,3-dimethoxyphenyl)methyl]hexanamide?
The InChIKey is WIBCWOGZTBTUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O7S/c1-29-20-8-6-7-17(23(20)30-2)16-24-22(26)9-4-3-5-12-25-33(27,28)18-10-11-19-21(15-18)32-14-13-31-19/h6-8,10-11,15,25H,3-5,9,12-14,16H2,1-2H3,(H,24,26).
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2,3-dimethoxyphenyl)methyl]hexanamide?
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2,3-dimethoxyphenyl)methyl]hexanamide has a molecular weight of 478.57 g/mol, XLogP of 2.63, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2,3-dimethoxyphenyl)methyl]hexanamide is sourced from PubChem (CID 55582418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).