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

C23H28N4O5S — CID 55408550

IUPAC6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(1-methylbenzimidazol-2-yl)methyl]hexanamide
SMILESCn1c(CNC(=O)CCCCCNS(=O)(=O)c2ccc3c(c2)OCCO3)nc2ccccc21
InChIInChI=1S/C23H28N4O5S/c1-27-19-8-5-4-7-18(19)26-22(27)16-24-23(28)9-3-2-6-12-25-33(29,30)17-10-11-20-21(15-17)32-14-13-31-20/h4-5,7-8,10-11,15,25H,2-3,6,9,12-14,16H2,1H3,(H,24,28)
InChIKeyPRLFYADUSSBLIP-UHFFFAOYSA-N
MW472.57 g/mol
LogP2.50
Rot. Bonds10

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

6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(1-methylbenzimidazol-2-yl)methyl]hexanamide (PubChem CID 55408550) has the molecular formula C23H28N4O5S and a molecular weight of 472.57 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(1-methylbenzimidazol-2-yl)methyl]hexanamide.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(1-methylbenzimidazol-2-yl)methyl]hexanamide
PubChem CID55408550
Molecular FormulaC23H28N4O5S
Molecular Weight472.57 g/mol
Exact Mass472.18
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(1-methylbenzimidazol-2-yl)methyl]hexanamide
SMILESCn1c(CNC(=O)CCCCCNS(=O)(=O)c2ccc3c(c2)OCCO3)nc2ccccc21
InChIInChI=1S/C23H28N4O5S/c1-27-19-8-5-4-7-18(19)26-22(27)16-24-23(28)9-3-2-6-12-25-33(29,30)17-10-11-20-21(15-17)32-14-13-31-20/h4-5,7-8,10-11,15,25H,2-3,6,9,12-14,16H2,1H3,(H,24,28)
InChIKeyPRLFYADUSSBLIP-UHFFFAOYSA-N
XLogP2.50
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 52.50
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

6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-propylbenzimidazol-2-yl)hexanamide
CID 24601101
N-(3-aminobutyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 119499319
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-methylpyrazol-3-yl)hexanamide
CID 24627340
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2,3-dimethoxyphenyl)methyl]hexanamide
CID 55582418
N-tert-butyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 30780673
N-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 55346133
7-amino-N-[(1-methylbenzimidazol-2-yl)methyl]heptanamide;dihydrochloride
CID 119834811
N-(1-benzylpyrazol-4-yl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 55948346
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2S)-heptan-2-yl]hexanamide
CID 30381788
N-[3-[cyclohexyl(methyl)amino]propyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 55827567
N-[3-(cyclohexylamino)-3-oxopropyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 55952589
N-[1-(4-chlorophenyl)propyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 24613385

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(1-methylbenzimidazol-2-yl)methyl]hexanamide?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(1-methylbenzimidazol-2-yl)methyl]hexanamide (CID 55408550) is 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(1-methylbenzimidazol-2-yl)methyl]hexanamide.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(1-methylbenzimidazol-2-yl)methyl]hexanamide?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(1-methylbenzimidazol-2-yl)methyl]hexanamide is Cn1c(CNC(=O)CCCCCNS(=O)(=O)c2ccc3c(c2)OCCO3)nc2ccccc21.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(1-methylbenzimidazol-2-yl)methyl]hexanamide?
The InChIKey is PRLFYADUSSBLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5S/c1-27-19-8-5-4-7-18(19)26-22(27)16-24-23(28)9-3-2-6-12-25-33(29,30)17-10-11-20-21(15-17)32-14-13-31-20/h4-5,7-8,10-11,15,25H,2-3,6,9,12-14,16H2,1H3,(H,24,28).
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(1-methylbenzimidazol-2-yl)methyl]hexanamide?
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(1-methylbenzimidazol-2-yl)methyl]hexanamide has a molecular weight of 472.57 g/mol, XLogP of 2.50, 10 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-[(1-methylbenzimidazol-2-yl)methyl]hexanamide is sourced from PubChem (CID 55408550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).