(2-nitrophenyl)methyl 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate

C21H24N2O8S — CID 35521413

IUPAC(2-nitrophenyl)methyl 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate
SMILESO=C(CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2)OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H24N2O8S/c24-21(31-15-16-6-3-4-7-18(16)23(25)26)8-2-1-5-11-22-32(27,28)17-9-10-19-20(14-17)30-13-12-29-19/h3-4,6-7,9-10,14,22H,1-2,5,8,11-13,15H2
InChIKeyUQJOPAPJTIHABT-UHFFFAOYSA-N
MW464.50 g/mol
LogP2.95
Rot. Bonds11

About (2-nitrophenyl)methyl 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate

(2-nitrophenyl)methyl 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate (PubChem CID 35521413) has the molecular formula C21H24N2O8S and a molecular weight of 464.50 g/mol. Its IUPAC name is (2-nitrophenyl)methyl 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate.

Molecular Properties

Compound Name(2-nitrophenyl)methyl 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate
PubChem CID35521413
Molecular FormulaC21H24N2O8S
Molecular Weight464.50 g/mol
Exact Mass464.13
IUPAC Name(2-nitrophenyl)methyl 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate
SMILESO=C(CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2)OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H24N2O8S/c24-21(31-15-16-6-3-4-7-18(16)23(25)26)8-2-1-5-11-22-32(27,28)17-9-10-19-20(14-17)30-13-12-29-19/h3-4,6-7,9-10,14,22H,1-2,5,8,11-13,15H2
InChIKeyUQJOPAPJTIHABT-UHFFFAOYSA-N
XLogP2.95
TPSA134.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoyloxymethyl]benzoate
CID 35521425
(2,4-dichlorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 32831876
ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 43008756
(2-cyanophenyl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate
CID 8625973
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate
CID 2404708
[2-(2,5-dimethylphenyl)-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate
CID 3407201
N-tert-butyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 30780673
(4-pyrazol-1-ylphenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 34792752
N-(3-aminobutyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 119499319
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate
CID 16560875
2-(4-propoxyphenoxy)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 55322667
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2,3-dimethoxyphenyl)methyl]hexanamide
CID 55582418

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate?
The IUPAC name of (2-nitrophenyl)methyl 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate (CID 35521413) is (2-nitrophenyl)methyl 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate.
What is the SMILES notation for (2-nitrophenyl)methyl 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate?
The canonical SMILES for (2-nitrophenyl)methyl 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate is O=C(CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2)OCc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2-nitrophenyl)methyl 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate?
The InChIKey is UQJOPAPJTIHABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O8S/c24-21(31-15-16-6-3-4-7-18(16)23(25)26)8-2-1-5-11-22-32(27,28)17-9-10-19-20(14-17)30-13-12-29-19/h3-4,6-7,9-10,14,22H,1-2,5,8,11-13,15H2.
What are the key properties of (2-nitrophenyl)methyl 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate?
(2-nitrophenyl)methyl 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate has a molecular weight of 464.50 g/mol, XLogP of 2.95, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methyl 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate is sourced from PubChem (CID 35521413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).