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

C13H13BrN2O3S — CID 6898179

IUPACN-[(E)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C/c2cc(Br)c(C)o2)cc1
InChIInChI=1S/C13H13BrN2O3S/c1-9-3-5-12(6-4-9)20(17,18)16-15-8-11-7-13(14)10(2)19-11/h3-8,16H,1-2H3/b15-8+
InChIKeyREXJVZVJKKBNNS-OVCLIPMQSA-N
MW357.23 g/mol
LogP2.97
Rot. Bonds4

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

N-[(E)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-4-methylbenzenesulfonamide (PubChem CID 6898179) has the molecular formula C13H13BrN2O3S and a molecular weight of 357.23 g/mol. Its IUPAC name is N-[(E)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-4-methylbenzenesulfonamide
PubChem CID6898179
Molecular FormulaC13H13BrN2O3S
Molecular Weight357.23 g/mol
Exact Mass355.98
IUPAC NameN-[(E)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C/c2cc(Br)c(C)o2)cc1
InChIInChI=1S/C13H13BrN2O3S/c1-9-3-5-12(6-4-9)20(17,18)16-15-8-11-7-13(14)10(2)19-11/h3-8,16H,1-2H3/b15-8+
InChIKeyREXJVZVJKKBNNS-OVCLIPMQSA-N
XLogP2.97
TPSA71.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 52.97
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]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-4-methylbenzenesulfonamide (CID 6898179) is N-[(E)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C/c2cc(Br)c(C)o2)cc1.
What is the InChIKey of N-[(E)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-4-methylbenzenesulfonamide?
The InChIKey is REXJVZVJKKBNNS-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H13BrN2O3S/c1-9-3-5-12(6-4-9)20(17,18)16-15-8-11-7-13(14)10(2)19-11/h3-8,16H,1-2H3/b15-8+.
What are the key properties of N-[(E)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-4-methylbenzenesulfonamide?
N-[(E)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-4-methylbenzenesulfonamide has a molecular weight of 357.23 g/mol, XLogP of 2.97, 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]-4-methylbenzenesulfonamide is sourced from PubChem (CID 6898179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).