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

C23H30N2O6S — CID 29251280

IUPAC6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(3-methoxyphenyl)methyl]-N-methylhexanamide
SMILESCOc1cccc(CN(C)C(=O)CCCCCNS(=O)(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C23H30N2O6S/c1-25(17-18-7-6-8-19(15-18)29-2)23(26)9-4-3-5-12-24-32(27,28)20-10-11-21-22(16-20)31-14-13-30-21/h6-8,10-11,15-16,24H,3-5,9,12-14,17H2,1-2H3
InChIKeyFTABQHMLCQPZDR-UHFFFAOYSA-N
MW462.57 g/mol
LogP2.96
Rot. Bonds11

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

6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(3-methoxyphenyl)methyl]-N-methylhexanamide (PubChem CID 29251280) has the molecular formula C23H30N2O6S and a molecular weight of 462.57 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(3-methoxyphenyl)methyl]-N-methylhexanamide.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(3-methoxyphenyl)methyl]-N-methylhexanamide
PubChem CID29251280
Molecular FormulaC23H30N2O6S
Molecular Weight462.57 g/mol
Exact Mass462.18
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(3-methoxyphenyl)methyl]-N-methylhexanamide
SMILESCOc1cccc(CN(C)C(=O)CCCCCNS(=O)(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C23H30N2O6S/c1-25(17-18-7-6-8-19(15-18)29-2)23(26)9-4-3-5-12-24-32(27,28)20-10-11-21-22(16-20)31-14-13-30-21/h6-8,10-11,15-16,24H,3-5,9,12-14,17H2,1-2H3
InChIKeyFTABQHMLCQPZDR-UHFFFAOYSA-N
XLogP2.96
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 52.96
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-chlorophenyl)methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylhexanamide
CID 31987082
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(4-methoxyphenyl)methyl]-N-methylpropanamide
CID 55351922
N-[1-(3-chlorophenyl)ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylhexanamide
CID 55580264
methyl 3-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoyloxymethyl]benzoate
CID 35521425
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2,3-dimethoxyphenyl)methyl]hexanamide
CID 55582418
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(3-propoxyphenyl)hexanamide
CID 34367453
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
ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 43008756
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2,3-dihydro-1H-inden-1-yl)-N-methylhexanamide
CID 55540063
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 46476729
6-[(3-methoxyphenyl)sulfonylamino]hexanoic acid
CID 68502210

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(3-methoxyphenyl)methyl]-N-methylhexanamide?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(3-methoxyphenyl)methyl]-N-methylhexanamide (CID 29251280) is 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(3-methoxyphenyl)methyl]-N-methylhexanamide.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(3-methoxyphenyl)methyl]-N-methylhexanamide?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(3-methoxyphenyl)methyl]-N-methylhexanamide is COc1cccc(CN(C)C(=O)CCCCCNS(=O)(=O)c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(3-methoxyphenyl)methyl]-N-methylhexanamide?
The InChIKey is FTABQHMLCQPZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O6S/c1-25(17-18-7-6-8-19(15-18)29-2)23(26)9-4-3-5-12-24-32(27,28)20-10-11-21-22(16-20)31-14-13-30-21/h6-8,10-11,15-16,24H,3-5,9,12-14,17H2,1-2H3.
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(3-methoxyphenyl)methyl]-N-methylhexanamide?
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(3-methoxyphenyl)methyl]-N-methylhexanamide has a molecular weight of 462.57 g/mol, XLogP of 2.96, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(3-methoxyphenyl)methyl]-N-methylhexanamide is sourced from PubChem (CID 29251280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).