4-bromo-N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]benzenesulfonamide

C18H14BrN3O2S — CID 6515871

IUPAC4-bromo-N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]benzenesulfonamide
SMILESO=S(=O)(N/N=C(\c1ccccc1)c1ccccn1)c1ccc(Br)cc1
InChIInChI=1S/C18H14BrN3O2S/c19-15-9-11-16(12-10-15)25(23,24)22-21-18(14-6-2-1-3-7-14)17-8-4-5-13-20-17/h1-13,22H/b21-18+
InChIKeyDCOGJBCSILHFRA-DYTRJAOYSA-N
MW416.30 g/mol
LogP3.58
Rot. Bonds5

About 4-bromo-N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]benzenesulfonamide

4-bromo-N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]benzenesulfonamide (PubChem CID 6515871) has the molecular formula C18H14BrN3O2S and a molecular weight of 416.30 g/mol. Its IUPAC name is 4-bromo-N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]benzenesulfonamide
PubChem CID6515871
Molecular FormulaC18H14BrN3O2S
Molecular Weight416.30 g/mol
Exact Mass415.00
IUPAC Name4-bromo-N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]benzenesulfonamide
SMILESO=S(=O)(N/N=C(\c1ccccc1)c1ccccn1)c1ccc(Br)cc1
InChIInChI=1S/C18H14BrN3O2S/c19-15-9-11-16(12-10-15)25(23,24)22-21-18(14-6-2-1-3-7-14)17-8-4-5-13-20-17/h1-13,22H/b21-18+
InChIKeyDCOGJBCSILHFRA-DYTRJAOYSA-N
XLogP3.58
TPSA71.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.30
LogP ≤ 53.58
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 4-bromo-N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]benzenesulfonamide (CID 6515871) is 4-bromo-N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]benzenesulfonamide is O=S(=O)(N/N=C(\c1ccccc1)c1ccccn1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]benzenesulfonamide?
The InChIKey is DCOGJBCSILHFRA-DYTRJAOYSA-N. The full InChI is InChI=1S/C18H14BrN3O2S/c19-15-9-11-16(12-10-15)25(23,24)22-21-18(14-6-2-1-3-7-14)17-8-4-5-13-20-17/h1-13,22H/b21-18+.
What are the key properties of 4-bromo-N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]benzenesulfonamide?
4-bromo-N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]benzenesulfonamide has a molecular weight of 416.30 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]benzenesulfonamide is sourced from PubChem (CID 6515871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).