methyl 3-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoyloxymethyl]benzoate

C23H27NO8S — CID 35521425

IUPACmethyl 3-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoyloxymethyl]benzoate
SMILESCOC(=O)c1cccc(COC(=O)CCCCCNS(=O)(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C23H27NO8S/c1-29-23(26)18-7-5-6-17(14-18)16-32-22(25)8-3-2-4-11-24-33(27,28)19-9-10-20-21(15-19)31-13-12-30-20/h5-7,9-10,14-15,24H,2-4,8,11-13,16H2,1H3
InChIKeyURXNMPBFLDPNLJ-UHFFFAOYSA-N
MW477.54 g/mol
LogP2.83
Rot. Bonds11

About methyl 3-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoyloxymethyl]benzoate

methyl 3-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoyloxymethyl]benzoate (PubChem CID 35521425) has the molecular formula C23H27NO8S and a molecular weight of 477.54 g/mol. Its IUPAC name is methyl 3-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoyloxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoyloxymethyl]benzoate
PubChem CID35521425
Molecular FormulaC23H27NO8S
Molecular Weight477.54 g/mol
Exact Mass477.15
IUPAC Namemethyl 3-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoyloxymethyl]benzoate
SMILESCOC(=O)c1cccc(COC(=O)CCCCCNS(=O)(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C23H27NO8S/c1-29-23(26)18-7-5-6-17(14-18)16-32-22(25)8-3-2-4-11-24-33(27,28)19-9-10-20-21(15-19)31-13-12-30-20/h5-7,9-10,14-15,24H,2-4,8,11-13,16H2,1H3
InChIKeyURXNMPBFLDPNLJ-UHFFFAOYSA-N
XLogP2.83
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoyloxymethyl]benzoate with MolForge

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Related Compounds

methyl 3-[4-(naphthalen-2-ylsulfonylamino)butanoyloxymethyl]benzoate
CID 31396725
(2-nitrophenyl)methyl 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate
CID 35521413
ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 43008756
(4-pyrazol-1-ylphenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 34792752
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(3-methoxyphenyl)methyl]-N-methylhexanamide
CID 29251280
[2-(2,5-dimethylphenyl)-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate
CID 3407201
methyl 4-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetyl]oxymethyl]benzoate
CID 18283982
[2-(4-methoxyphenyl)-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 42988319
(4-methylphenyl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate
CID 7803568
(2,4-dichlorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 32831876
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate
CID 2404708
N-tert-butyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 30780673

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoyloxymethyl]benzoate?
The IUPAC name of methyl 3-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoyloxymethyl]benzoate (CID 35521425) is methyl 3-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoyloxymethyl]benzoate.
What is the SMILES notation for methyl 3-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoyloxymethyl]benzoate?
The canonical SMILES for methyl 3-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoyloxymethyl]benzoate is COC(=O)c1cccc(COC(=O)CCCCCNS(=O)(=O)c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of methyl 3-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoyloxymethyl]benzoate?
The InChIKey is URXNMPBFLDPNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO8S/c1-29-23(26)18-7-5-6-17(14-18)16-32-22(25)8-3-2-4-11-24-33(27,28)19-9-10-20-21(15-19)31-13-12-30-20/h5-7,9-10,14-15,24H,2-4,8,11-13,16H2,1H3.
What are the key properties of methyl 3-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoyloxymethyl]benzoate?
methyl 3-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoyloxymethyl]benzoate has a molecular weight of 477.54 g/mol, XLogP of 2.83, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoyloxymethyl]benzoate is sourced from PubChem (CID 35521425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).