(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate

C19H18N2O8S — CID 2413497

IUPAC(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
SMILESO=C(CNS(=O)(=O)/C=C/c1ccccc1)OCc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C19H18N2O8S/c22-18(10-20-30(25,26)7-6-14-4-2-1-3-5-14)28-12-16-9-17(21(23)24)8-15-11-27-13-29-19(15)16/h1-9,20H,10-13H2/b7-6+
InChIKeyPOAJTPDEPQCGGK-VOTSOKGWSA-N
MW434.43 g/mol
LogP2.09
Rot. Bonds8

About (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate (PubChem CID 2413497) has the molecular formula C19H18N2O8S and a molecular weight of 434.43 g/mol. Its IUPAC name is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate.

Molecular Properties

Compound Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
PubChem CID2413497
Molecular FormulaC19H18N2O8S
Molecular Weight434.43 g/mol
Exact Mass434.08
IUPAC Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
SMILESO=C(CNS(=O)(=O)/C=C/c1ccccc1)OCc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C19H18N2O8S/c22-18(10-20-30(25,26)7-6-14-4-2-1-3-5-14)28-12-16-9-17(21(23)24)8-15-11-27-13-29-19(15)16/h1-9,20H,10-13H2/b7-6+
InChIKeyPOAJTPDEPQCGGK-VOTSOKGWSA-N
XLogP2.09
TPSA134.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.43
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate
CID 7878480
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CID 4617812
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CID 4035675
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CID 3264717
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CID 8019718
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-methylphenoxy)acetate
CID 8910292
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate
CID 46693875
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
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Frequently Asked Questions

What is the IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate?
The IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate (CID 2413497) is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate.
What is the SMILES notation for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate?
The canonical SMILES for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate is O=C(CNS(=O)(=O)/C=C/c1ccccc1)OCc1cc([N+](=O)[O-])cc2c1OCOC2.
What is the InChIKey of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate?
The InChIKey is POAJTPDEPQCGGK-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H18N2O8S/c22-18(10-20-30(25,26)7-6-14-4-2-1-3-5-14)28-12-16-9-17(21(23)24)8-15-11-27-13-29-19(15)16/h1-9,20H,10-13H2/b7-6+.
What are the key properties of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate?
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate has a molecular weight of 434.43 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate is sourced from PubChem (CID 2413497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).