4-[(2E)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]hydrazinyl]benzenesulfonamide

C13H11BrIN3O3S — CID 135614343

IUPAC4-[(2E)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]hydrazinyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N/N=C/c2cc(Br)cc(I)c2O)cc1
InChIInChI=1S/C13H11BrIN3O3S/c14-9-5-8(13(19)12(15)6-9)7-17-18-10-1-3-11(4-2-10)22(16,20)21/h1-7,18-19H,(H2,16,20,21)/b17-7+
InChIKeyIDCRFFYBMNBNJT-REZTVBANSA-N
MW496.12 g/mol
LogP2.85
Rot. Bonds4

About 4-[(2E)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]hydrazinyl]benzenesulfonamide

4-[(2E)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]hydrazinyl]benzenesulfonamide (PubChem CID 135614343) has the molecular formula C13H11BrIN3O3S and a molecular weight of 496.12 g/mol. Its IUPAC name is 4-[(2E)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]hydrazinyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(2E)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]hydrazinyl]benzenesulfonamide
PubChem CID135614343
Molecular FormulaC13H11BrIN3O3S
Molecular Weight496.12 g/mol
Exact Mass494.87
IUPAC Name4-[(2E)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]hydrazinyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N/N=C/c2cc(Br)cc(I)c2O)cc1
InChIInChI=1S/C13H11BrIN3O3S/c14-9-5-8(13(19)12(15)6-9)7-17-18-10-1-3-11(4-2-10)22(16,20)21/h1-7,18-19H,(H2,16,20,21)/b17-7+
InChIKeyIDCRFFYBMNBNJT-REZTVBANSA-N
XLogP2.85
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.12
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[(E)-[(3-bromophenyl)hydrazinylidene]methyl]-6-iodophenol
CID 135533846
4-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 4850995
[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]urea
CID 136887163
4-bromo-2-(hydroxyiminomethyl)-6-iodophenol
CID 1494403
1-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-3-[(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]urea
CID 137138183
1,3-bis[(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]urea
CID 3450915
4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 2789144
4-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 4646161
4-[2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 50883758
4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]ethyl]benzenesulfonamide
CID 136934908
2,4-dibromo-6-[[(3,4-dimethylphenyl)hydrazinylidene]methyl]phenol
CID 136704721
2,4-dibromo-6-[(E)-[[4-(1,1-difluoroethyl)phenyl]hydrazinylidene]methyl]phenol
CID 137248796

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]hydrazinyl]benzenesulfonamide?
The IUPAC name of 4-[(2E)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]hydrazinyl]benzenesulfonamide (CID 135614343) is 4-[(2E)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]hydrazinyl]benzenesulfonamide.
What is the SMILES notation for 4-[(2E)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]hydrazinyl]benzenesulfonamide?
The canonical SMILES for 4-[(2E)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]hydrazinyl]benzenesulfonamide is NS(=O)(=O)c1ccc(N/N=C/c2cc(Br)cc(I)c2O)cc1.
What is the InChIKey of 4-[(2E)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]hydrazinyl]benzenesulfonamide?
The InChIKey is IDCRFFYBMNBNJT-REZTVBANSA-N. The full InChI is InChI=1S/C13H11BrIN3O3S/c14-9-5-8(13(19)12(15)6-9)7-17-18-10-1-3-11(4-2-10)22(16,20)21/h1-7,18-19H,(H2,16,20,21)/b17-7+.
What are the key properties of 4-[(2E)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]hydrazinyl]benzenesulfonamide?
4-[(2E)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]hydrazinyl]benzenesulfonamide has a molecular weight of 496.12 g/mol, XLogP of 2.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]hydrazinyl]benzenesulfonamide is sourced from PubChem (CID 135614343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).