N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-fluorobenzenesulfonamide

C14H11FN2O4S — CID 56642872

IUPACN-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(N/N=C\c1ccc2c(c1)OCO2)c1ccc(F)cc1
InChIInChI=1S/C14H11FN2O4S/c15-11-2-4-12(5-3-11)22(18,19)17-16-8-10-1-6-13-14(7-10)21-9-20-13/h1-8,17H,9H2/b16-8-
InChIKeyDEBADWYQESTWRP-PXNMLYILSA-N
MW322.32 g/mol
LogP1.87
Rot. Bonds4

About N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-fluorobenzenesulfonamide

N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-fluorobenzenesulfonamide (PubChem CID 56642872) has the molecular formula C14H11FN2O4S and a molecular weight of 322.32 g/mol. Its IUPAC name is N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-fluorobenzenesulfonamide
PubChem CID56642872
Molecular FormulaC14H11FN2O4S
Molecular Weight322.32 g/mol
Exact Mass322.04
IUPAC NameN-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(N/N=C\c1ccc2c(c1)OCO2)c1ccc(F)cc1
InChIInChI=1S/C14H11FN2O4S/c15-11-2-4-12(5-3-11)22(18,19)17-16-8-10-1-6-13-14(7-10)21-9-20-13/h1-8,17H,9H2/b16-8-
InChIKeyDEBADWYQESTWRP-PXNMLYILSA-N
XLogP1.87
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N'-Bis(piperonylidene)hydrazine
CID 5337686
N-(1,3-Benzodioxol-5-ylmethyl)-4-fluorobenzenesulfonamide
CID 591049
N-(1,3-benzodioxol-5-ylmethyl)-3-fluorobenzenesulfonamide
CID 852223
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzenesulfonamide
CID 844110
N'-[(Z)-1,3-benzodioxol-5-ylmethylidene]-2,5-dimethoxybenzenesulfonohydrazide
CID 6131904
N'-(4-ethoxy-3-methoxybenzylidene)-4-methylbenzenesulfonohydrazide
CID 6871474
N'-[(Z)-1,3-benzodioxol-5-ylmethylidene]-2,4-dimethylbenzenesulfonohydrazide
CID 25237236
N'-[(1Z)-1-(1,3-benzodioxol-5-yl)ethylidene]-2,4-dimethylbenzenesulfonohydrazide
CID 25237532
2-Methoxy-4-[2-(phenylsulfonyl)carbonohydrazonoyl]phenyl 4-methylbenzenesulfonate
CID 6894276
N'-(1,3-benzodioxol-5-ylmethylene)-4-methoxybenzenesulfonohydrazide
CID 5407732
N'-[(1E)-1-(1,3-benzodioxol-5-yl)ethylidene]benzenesulfonohydrazide
CID 9634492
LASSBio-1632
CID 154573767

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-fluorobenzenesulfonamide (CID 56642872) is N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-fluorobenzenesulfonamide is O=S(=O)(N/N=C\c1ccc2c(c1)OCO2)c1ccc(F)cc1.
What is the InChIKey of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-fluorobenzenesulfonamide?
The InChIKey is DEBADWYQESTWRP-PXNMLYILSA-N. The full InChI is InChI=1S/C14H11FN2O4S/c15-11-2-4-12(5-3-11)22(18,19)17-16-8-10-1-6-13-14(7-10)21-9-20-13/h1-8,17H,9H2/b16-8-.
What are the key properties of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-fluorobenzenesulfonamide?
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-fluorobenzenesulfonamide has a molecular weight of 322.32 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 56642872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).