N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-nitrobenzenesulfonamide

C15H13N3O6S — CID 25237451

IUPACN-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-nitrobenzenesulfonamide
SMILESC/C(=N/NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H13N3O6S/c1-10(11-5-6-14-15(7-11)24-9-23-14)16-17-25(21,22)13-4-2-3-12(8-13)18(19)20/h2-8,17H,9H2,1H3/b16-10-
InChIKeySNRGODMAAFVTCL-YBEGLDIGSA-N
MW363.35 g/mol
LogP2.03
Rot. Bonds5

About N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-nitrobenzenesulfonamide

N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-nitrobenzenesulfonamide (PubChem CID 25237451) has the molecular formula C15H13N3O6S and a molecular weight of 363.35 g/mol. Its IUPAC name is N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-nitrobenzenesulfonamide
PubChem CID25237451
Molecular FormulaC15H13N3O6S
Molecular Weight363.35 g/mol
Exact Mass363.05
IUPAC NameN-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-nitrobenzenesulfonamide
SMILESC/C(=N/NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H13N3O6S/c1-10(11-5-6-14-15(7-11)24-9-23-14)16-17-25(21,22)13-4-2-3-12(8-13)18(19)20/h2-8,17H,9H2,1H3/b16-10-
InChIKeySNRGODMAAFVTCL-YBEGLDIGSA-N
XLogP2.03
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

N'-[(6-nitro-1,3-benzodioxol-5-yl)methylene]benzenesulfonohydrazide
CID 5411761
4-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide
CID 5450736
(1E)-1-(1,3-benzodioxol-5-yl)ethanone (4-nitrophenyl)hydrazone
CID 9647206
4-[(2E)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9648826
4-[(2E)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-3-nitro-benzenesulfonamide
CID 9649961
N'-[(E)-1,3-benzodioxol-5-ylmethylidene]-4-nitrobenzenesulfonohydrazide
CID 5337694
N'-[(Z)-1,3-benzodioxol-5-ylmethylidene]-3-nitrobenzenesulfonohydrazide
CID 25237239
N-(1,3-benzodioxol-5-ylmethylideneamino)-4-nitrobenzenesulfonamide
CID 229197
4-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-3-nitrobenzenesulfonamide
CID 9669790
N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 9675877
N'-[(1E)-1-(1,3-benzodioxol-5-yl)ethylidene]-4-nitrobenzenesulfonohydrazide
CID 25237447
N-(1,3-Benzodioxol-5-ylmethyl)-4-nitrobenzenesulfonamide
CID 591056

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-nitrobenzenesulfonamide (CID 25237451) is N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-nitrobenzenesulfonamide is C/C(=N/NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-nitrobenzenesulfonamide?
The InChIKey is SNRGODMAAFVTCL-YBEGLDIGSA-N. The full InChI is InChI=1S/C15H13N3O6S/c1-10(11-5-6-14-15(7-11)24-9-23-14)16-17-25(21,22)13-4-2-3-12(8-13)18(19)20/h2-8,17H,9H2,1H3/b16-10-.
What are the key properties of N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-nitrobenzenesulfonamide?
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-nitrobenzenesulfonamide has a molecular weight of 363.35 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 25237451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).