4-bromo-N-[(2,3-dihydroxyphenyl)methylideneamino]benzenesulfonamide

C13H11BrN2O4S — CID 2643270

IUPAC4-bromo-N-[(2,3-dihydroxyphenyl)methylideneamino]benzenesulfonamide
SMILESO=S(=O)(NN=Cc1cccc(O)c1O)c1ccc(Br)cc1
InChIInChI=1S/C13H11BrN2O4S/c14-10-4-6-11(7-5-10)21(19,20)16-15-8-9-2-1-3-12(17)13(9)18/h1-8,16-18H
InChIKeyOEIDBRIIAJSOJB-UHFFFAOYSA-N
MW371.21 g/mol
LogP2.17
Rot. Bonds4

About 4-bromo-N-[(2,3-dihydroxyphenyl)methylideneamino]benzenesulfonamide

4-bromo-N-[(2,3-dihydroxyphenyl)methylideneamino]benzenesulfonamide (PubChem CID 2643270) has the molecular formula C13H11BrN2O4S and a molecular weight of 371.21 g/mol. Its IUPAC name is 4-bromo-N-[(2,3-dihydroxyphenyl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(2,3-dihydroxyphenyl)methylideneamino]benzenesulfonamide
PubChem CID2643270
Molecular FormulaC13H11BrN2O4S
Molecular Weight371.21 g/mol
Exact Mass369.96
IUPAC Name4-bromo-N-[(2,3-dihydroxyphenyl)methylideneamino]benzenesulfonamide
SMILESO=S(=O)(NN=Cc1cccc(O)c1O)c1ccc(Br)cc1
InChIInChI=1S/C13H11BrN2O4S/c14-10-4-6-11(7-5-10)21(19,20)16-15-8-9-2-1-3-12(17)13(9)18/h1-8,16-18H
InChIKeyOEIDBRIIAJSOJB-UHFFFAOYSA-N
XLogP2.17
TPSA98.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.21
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(2,3-dihydroxyphenyl)methylideneamino]-4-nitrobenzenesulfonamide
CID 135958010
N-[4-[[(Z)-(2,3-dihydroxyphenyl)methylideneamino]sulfamoyl]phenyl]acetamide
CID 135958055
4-[(2R)-butan-2-yl]-N-[(Z)-(2,3-dihydroxyphenyl)methylideneamino]benzenesulfonamide
CID 135958045
4-bromo-N-[(E)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]benzenesulfonamide
CID 136789494
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-chlorobenzenesulfonamide
CID 135519253
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 135541690
4-bromo-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]benzenesulfonamide
CID 135752191
4-bromo-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzenesulfonamide
CID 135675629
4-bromo-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzenesulfonamide
CID 3926873
3-[(E)-[(4-chlorophenyl)sulfonylhydrazinylidene]methyl]-N,2-dihydroxybenzeneamine oxide
CID 135800995
4-fluoro-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]benzenesulfonamide
CID 135455624
4-bromo-N-[(E)-(1-methylindol-3-yl)methylideneamino]benzenesulfonamide
CID 110516037

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2,3-dihydroxyphenyl)methylideneamino]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[(2,3-dihydroxyphenyl)methylideneamino]benzenesulfonamide (CID 2643270) is 4-bromo-N-[(2,3-dihydroxyphenyl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(2,3-dihydroxyphenyl)methylideneamino]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(2,3-dihydroxyphenyl)methylideneamino]benzenesulfonamide is O=S(=O)(NN=Cc1cccc(O)c1O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(2,3-dihydroxyphenyl)methylideneamino]benzenesulfonamide?
The InChIKey is OEIDBRIIAJSOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O4S/c14-10-4-6-11(7-5-10)21(19,20)16-15-8-9-2-1-3-12(17)13(9)18/h1-8,16-18H.
What are the key properties of 4-bromo-N-[(2,3-dihydroxyphenyl)methylideneamino]benzenesulfonamide?
4-bromo-N-[(2,3-dihydroxyphenyl)methylideneamino]benzenesulfonamide has a molecular weight of 371.21 g/mol, XLogP of 2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2,3-dihydroxyphenyl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 2643270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).