N-[(E)-(4-bromo-5-methylfuran-2-yl)methylideneamino]benzenesulfonamide

C12H11BrN2O3S — CID 6898021

IUPACN-[(E)-(4-bromo-5-methylfuran-2-yl)methylideneamino]benzenesulfonamide
SMILESCc1oc(/C=N/NS(=O)(=O)c2ccccc2)cc1Br
InChIInChI=1S/C12H11BrN2O3S/c1-9-12(13)7-10(18-9)8-14-15-19(16,17)11-5-3-2-4-6-11/h2-8,15H,1H3/b14-8+
InChIKeyCZTDTGOBEBLURF-RIYZIHGNSA-N
MW343.20 g/mol
LogP2.66
Rot. Bonds4

About N-[(E)-(4-bromo-5-methylfuran-2-yl)methylideneamino]benzenesulfonamide

N-[(E)-(4-bromo-5-methylfuran-2-yl)methylideneamino]benzenesulfonamide (PubChem CID 6898021) has the molecular formula C12H11BrN2O3S and a molecular weight of 343.20 g/mol. Its IUPAC name is N-[(E)-(4-bromo-5-methylfuran-2-yl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(4-bromo-5-methylfuran-2-yl)methylideneamino]benzenesulfonamide
PubChem CID6898021
Molecular FormulaC12H11BrN2O3S
Molecular Weight343.20 g/mol
Exact Mass341.97
IUPAC NameN-[(E)-(4-bromo-5-methylfuran-2-yl)methylideneamino]benzenesulfonamide
SMILESCc1oc(/C=N/NS(=O)(=O)c2ccccc2)cc1Br
InChIInChI=1S/C12H11BrN2O3S/c1-9-12(13)7-10(18-9)8-14-15-19(16,17)11-5-3-2-4-6-11/h2-8,15H,1H3/b14-8+
InChIKeyCZTDTGOBEBLURF-RIYZIHGNSA-N
XLogP2.66
TPSA71.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.20
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-bromo-5-methylfuran-2-yl)methylideneamino]benzenesulfonamide?
The IUPAC name of N-[(E)-(4-bromo-5-methylfuran-2-yl)methylideneamino]benzenesulfonamide (CID 6898021) is N-[(E)-(4-bromo-5-methylfuran-2-yl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for N-[(E)-(4-bromo-5-methylfuran-2-yl)methylideneamino]benzenesulfonamide?
The canonical SMILES for N-[(E)-(4-bromo-5-methylfuran-2-yl)methylideneamino]benzenesulfonamide is Cc1oc(/C=N/NS(=O)(=O)c2ccccc2)cc1Br.
What is the InChIKey of N-[(E)-(4-bromo-5-methylfuran-2-yl)methylideneamino]benzenesulfonamide?
The InChIKey is CZTDTGOBEBLURF-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H11BrN2O3S/c1-9-12(13)7-10(18-9)8-14-15-19(16,17)11-5-3-2-4-6-11/h2-8,15H,1H3/b14-8+.
What are the key properties of N-[(E)-(4-bromo-5-methylfuran-2-yl)methylideneamino]benzenesulfonamide?
N-[(E)-(4-bromo-5-methylfuran-2-yl)methylideneamino]benzenesulfonamide has a molecular weight of 343.20 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-bromo-5-methylfuran-2-yl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 6898021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).