5-[(Z)-2-(benzenesulfonyl)-2-(5-nitrofuran-2-yl)ethenyl]-1,3-benzodioxole

C19H13NO7S — CID 171976500

IUPAC5-[(Z)-2-(benzenesulfonyl)-2-(5-nitrofuran-2-yl)ethenyl]-1,3-benzodioxole
SMILESO=[N+]([O-])c1ccc(/C(=C/c2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)o1
InChIInChI=1S/C19H13NO7S/c21-20(22)19-9-8-16(27-19)18(28(23,24)14-4-2-1-3-5-14)11-13-6-7-15-17(10-13)26-12-25-15/h1-11H,12H2/b18-11-
InChIKeyFSWGHBUSZMDQSP-WQRHYEAKSA-N
MW399.38 g/mol
LogP3.89
Rot. Bonds5

About 5-[(Z)-2-(benzenesulfonyl)-2-(5-nitrofuran-2-yl)ethenyl]-1,3-benzodioxole

5-[(Z)-2-(benzenesulfonyl)-2-(5-nitrofuran-2-yl)ethenyl]-1,3-benzodioxole (PubChem CID 171976500) has the molecular formula C19H13NO7S and a molecular weight of 399.38 g/mol. Its IUPAC name is 5-[(Z)-2-(benzenesulfonyl)-2-(5-nitrofuran-2-yl)ethenyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[(Z)-2-(benzenesulfonyl)-2-(5-nitrofuran-2-yl)ethenyl]-1,3-benzodioxole
PubChem CID171976500
Molecular FormulaC19H13NO7S
Molecular Weight399.38 g/mol
Exact Mass399.04
IUPAC Name5-[(Z)-2-(benzenesulfonyl)-2-(5-nitrofuran-2-yl)ethenyl]-1,3-benzodioxole
SMILESO=[N+]([O-])c1ccc(/C(=C/c2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)o1
InChIInChI=1S/C19H13NO7S/c21-20(22)19-9-8-16(27-19)18(28(23,24)14-4-2-1-3-5-14)11-13-6-7-15-17(10-13)26-12-25-15/h1-11H,12H2/b18-11-
InChIKeyFSWGHBUSZMDQSP-WQRHYEAKSA-N
XLogP3.89
TPSA108.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-[(E)-2-(benzenesulfonyl)-2-(5-nitrofuran-2-yl)ethenyl]-5-nitrofuran
CID 6382273
3-(1,3-benzodioxol-5-yl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 2781212
methyl 5-[(E)-2-(4-acetamidophenyl)sulfonyl-2-(5-nitrofuran-2-yl)ethenyl]furan-2-carboxylate
CID 5358937
(2E,3E)-2,3-bis(1,3-benzodioxol-5-ylmethylidene)butanedioic acid
CID 11090237
N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)-5-nitrofuran-2-carboxamide
CID 99804713
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 8991238
N-(1,3-benzodioxol-5-ylmethyl)-2-nitrobenzenesulfonamide
CID 591042
1-(1,3-benzodioxol-5-ylmethylidene)-2-nitroguanidine
CID 51427314
methyl (E,2E)-2-(1,3-benzodioxol-5-ylmethylidene)-4-(2-nitrophenyl)but-3-enoate
CID 102498390
(2E)-5-(1,3-benzodioxol-5-yl)-4-methylpenta-2,4-dienoic acid
CID 173186075
(Z)-1-(1,3-benzodioxol-5-yl)-2-hydroxy-4-methylpent-1-en-3-one
CID 130434088
6-[(Z)-3-methyl-2-nitrobut-1-enyl]-2,3-dihydro-1,4-benzodioxine
CID 115347740

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-(benzenesulfonyl)-2-(5-nitrofuran-2-yl)ethenyl]-1,3-benzodioxole?
The IUPAC name of 5-[(Z)-2-(benzenesulfonyl)-2-(5-nitrofuran-2-yl)ethenyl]-1,3-benzodioxole (CID 171976500) is 5-[(Z)-2-(benzenesulfonyl)-2-(5-nitrofuran-2-yl)ethenyl]-1,3-benzodioxole.
What is the SMILES notation for 5-[(Z)-2-(benzenesulfonyl)-2-(5-nitrofuran-2-yl)ethenyl]-1,3-benzodioxole?
The canonical SMILES for 5-[(Z)-2-(benzenesulfonyl)-2-(5-nitrofuran-2-yl)ethenyl]-1,3-benzodioxole is O=[N+]([O-])c1ccc(/C(=C/c2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)o1.
What is the InChIKey of 5-[(Z)-2-(benzenesulfonyl)-2-(5-nitrofuran-2-yl)ethenyl]-1,3-benzodioxole?
The InChIKey is FSWGHBUSZMDQSP-WQRHYEAKSA-N. The full InChI is InChI=1S/C19H13NO7S/c21-20(22)19-9-8-16(27-19)18(28(23,24)14-4-2-1-3-5-14)11-13-6-7-15-17(10-13)26-12-25-15/h1-11H,12H2/b18-11-.
What are the key properties of 5-[(Z)-2-(benzenesulfonyl)-2-(5-nitrofuran-2-yl)ethenyl]-1,3-benzodioxole?
5-[(Z)-2-(benzenesulfonyl)-2-(5-nitrofuran-2-yl)ethenyl]-1,3-benzodioxole has a molecular weight of 399.38 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-2-(benzenesulfonyl)-2-(5-nitrofuran-2-yl)ethenyl]-1,3-benzodioxole is sourced from PubChem (CID 171976500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).