4-bromo-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzenesulfonamide

C13H9BrClN3O5S — CID 3926873

IUPAC4-bromo-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzenesulfonamide
SMILESO=[N+]([O-])c1cc(Cl)cc(C=NNS(=O)(=O)c2ccc(Br)cc2)c1O
InChIInChI=1S/C13H9BrClN3O5S/c14-9-1-3-11(4-2-9)24(22,23)17-16-7-8-5-10(15)6-12(13(8)19)18(20)21/h1-7,17,19H
InChIKeySIQZXGUOSWNNBH-UHFFFAOYSA-N
MW434.66 g/mol
LogP3.03
Rot. Bonds5

About 4-bromo-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzenesulfonamide

4-bromo-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzenesulfonamide (PubChem CID 3926873) has the molecular formula C13H9BrClN3O5S and a molecular weight of 434.66 g/mol. Its IUPAC name is 4-bromo-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzenesulfonamide
PubChem CID3926873
Molecular FormulaC13H9BrClN3O5S
Molecular Weight434.66 g/mol
Exact Mass432.91
IUPAC Name4-bromo-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzenesulfonamide
SMILESO=[N+]([O-])c1cc(Cl)cc(C=NNS(=O)(=O)c2ccc(Br)cc2)c1O
InChIInChI=1S/C13H9BrClN3O5S/c14-9-1-3-11(4-2-9)24(22,23)17-16-7-8-5-10(15)6-12(13(8)19)18(20)21/h1-7,17,19H
InChIKeySIQZXGUOSWNNBH-UHFFFAOYSA-N
XLogP3.03
TPSA121.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.66
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[(E)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]benzenesulfonamide
CID 136789494
N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-4-nitrobenzenesulfonamide
CID 135747210
4-fluoro-N-[(2-hydroxy-5-iodo-3-nitrophenyl)methylideneamino]benzenesulfonamide
CID 3838711
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-chlorobenzenesulfonamide
CID 135519253
4-chloro-2-[(E)-[(4-chlorophenyl)hydrazinylidene]methyl]-6-nitrophenol;hydrochloride
CID 135760746
4-chloro-2-nitro-6-[(phenylhydrazinylidene)methyl]phenol
CID 4071998
4-chloro-2-[[(4-methylphenyl)hydrazinylidene]methyl]-6-nitrophenol
CID 4195262
4-bromo-N-[(2,3-dihydroxyphenyl)methylideneamino]benzenesulfonamide
CID 2643270
N-[(Z)-(2-hydroxy-5-iodo-3-nitrophenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 136790506
4-fluoro-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]benzenesulfonamide
CID 135455624
4-chloro-2-[(E)-[(3-chlorophenyl)hydrazinylidene]methyl]-6-nitrophenol
CID 135615920
N-[(E)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]benzenesulfonamide
CID 136786960

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzenesulfonamide (CID 3926873) is 4-bromo-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzenesulfonamide is O=[N+]([O-])c1cc(Cl)cc(C=NNS(=O)(=O)c2ccc(Br)cc2)c1O.
What is the InChIKey of 4-bromo-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzenesulfonamide?
The InChIKey is SIQZXGUOSWNNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClN3O5S/c14-9-1-3-11(4-2-9)24(22,23)17-16-7-8-5-10(15)6-12(13(8)19)18(20)21/h1-7,17,19H.
What are the key properties of 4-bromo-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzenesulfonamide?
4-bromo-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzenesulfonamide has a molecular weight of 434.66 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 3926873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).