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

C13H11BrN2O4S — CID 135752191

IUPAC4-bromo-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]benzenesulfonamide
SMILESO=S(=O)(N/N=C/c1ccc(O)c(O)c1)c1ccc(Br)cc1
InChIInChI=1S/C13H11BrN2O4S/c14-10-2-4-11(5-3-10)21(19,20)16-15-8-9-1-6-12(17)13(18)7-9/h1-8,16-18H/b15-8+
InChIKeyXDWXBLFAOCOLTQ-OVCLIPMQSA-N
MW371.21 g/mol
LogP2.17
Rot. Bonds4

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

4-bromo-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]benzenesulfonamide (PubChem CID 135752191) has the molecular formula C13H11BrN2O4S and a molecular weight of 371.21 g/mol. Its IUPAC name is 4-bromo-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]benzenesulfonamide
PubChem CID135752191
Molecular FormulaC13H11BrN2O4S
Molecular Weight371.21 g/mol
Exact Mass369.96
IUPAC Name4-bromo-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]benzenesulfonamide
SMILESO=S(=O)(N/N=C/c1ccc(O)c(O)c1)c1ccc(Br)cc1
InChIInChI=1S/C13H11BrN2O4S/c14-10-2-4-11(5-3-10)21(19,20)16-15-8-9-1-6-12(17)13(18)7-9/h1-8,16-18H/b15-8+
InChIKeyXDWXBLFAOCOLTQ-OVCLIPMQSA-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_B(215)', '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)-(3,4-dihydroxyphenyl)methylideneamino]-3,4-dimethylbenzenesulfonamide
CID 135647638
4-bromo-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]benzenesulfonamide
CID 5434258
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 135541690
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-chlorobenzenesulfonamide
CID 135519253
4-bromo-N-[(E)-pyridin-4-ylmethylideneamino]benzenesulfonamide
CID 6907796
4-bromo-N-(pyridin-4-ylmethylideneamino)benzenesulfonamide
CID 2590673
4-bromo-N-[(2,3-dihydroxyphenyl)methylideneamino]benzenesulfonamide
CID 2643270
4-bromo-N-[(4-nitrophenyl)methylideneamino]benzenesulfonamide
CID 1027931
4-bromo-N-[(3,5-dimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 2643274
4-bromo-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzenesulfonamide
CID 135675629
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methoxybenzenesulfonamide
CID 135795952
4-bromo-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 2692993

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]benzenesulfonamide (CID 135752191) is 4-bromo-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]benzenesulfonamide is O=S(=O)(N/N=C/c1ccc(O)c(O)c1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]benzenesulfonamide?
The InChIKey is XDWXBLFAOCOLTQ-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H11BrN2O4S/c14-10-2-4-11(5-3-10)21(19,20)16-15-8-9-1-6-12(17)13(18)7-9/h1-8,16-18H/b15-8+.
What are the key properties of 4-bromo-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]benzenesulfonamide?
4-bromo-N-[(E)-(3,4-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-[(E)-(3,4-dihydroxyphenyl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 135752191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).