4-bromo-N-[(E)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]benzenesulfonamide

C13H9BrCl2N2O4S — CID 136789494

IUPAC4-bromo-N-[(E)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]benzenesulfonamide
SMILESO=S(=O)(N/N=C/c1cc(Cl)c(O)c(Cl)c1O)c1ccc(Br)cc1
InChIInChI=1S/C13H9BrCl2N2O4S/c14-8-1-3-9(4-2-8)23(21,22)18-17-6-7-5-10(15)13(20)11(16)12(7)19/h1-6,18-20H/b17-6+
InChIKeyWNNFUHOZKLKFDW-UBKPWBPPSA-N
MW440.10 g/mol
LogP3.48
Rot. Bonds4

About 4-bromo-N-[(E)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]benzenesulfonamide

4-bromo-N-[(E)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]benzenesulfonamide (PubChem CID 136789494) has the molecular formula C13H9BrCl2N2O4S and a molecular weight of 440.10 g/mol. Its IUPAC name is 4-bromo-N-[(E)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]benzenesulfonamide
PubChem CID136789494
Molecular FormulaC13H9BrCl2N2O4S
Molecular Weight440.10 g/mol
Exact Mass437.88
IUPAC Name4-bromo-N-[(E)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]benzenesulfonamide
SMILESO=S(=O)(N/N=C/c1cc(Cl)c(O)c(Cl)c1O)c1ccc(Br)cc1
InChIInChI=1S/C13H9BrCl2N2O4S/c14-8-1-3-9(4-2-8)23(21,22)18-17-6-7-5-10(15)13(20)11(16)12(7)19/h1-6,18-20H/b17-6+
InChIKeyWNNFUHOZKLKFDW-UBKPWBPPSA-N
XLogP3.48
TPSA98.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.10
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', '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

4-bromo-N-[(2,3-dihydroxyphenyl)methylideneamino]benzenesulfonamide
CID 2643270
4-bromo-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzenesulfonamide
CID 3926873
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-chlorobenzenesulfonamide
CID 135519253
N-[(E)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-2,4,6-trimethylbenzenesulfonamide
CID 136873469
4-bromo-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]benzenesulfonamide
CID 5434258
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 135541690
4-bromo-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]benzenesulfonamide
CID 135752191
N-[(2-chlorophenyl)methylideneamino]benzenesulfonamide
CID 1474680
N-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-4-chlorobenzenesulfonamide
CID 2293690
4-bromo-N-[(E)-pyridin-4-ylmethylideneamino]benzenesulfonamide
CID 6907796
4-bromo-N-(pyridin-4-ylmethylideneamino)benzenesulfonamide
CID 2590673
N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-4-methoxybenzenesulfonamide
CID 135647548

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(E)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[(E)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]benzenesulfonamide (CID 136789494) is 4-bromo-N-[(E)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(E)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(E)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]benzenesulfonamide is O=S(=O)(N/N=C/c1cc(Cl)c(O)c(Cl)c1O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(E)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]benzenesulfonamide?
The InChIKey is WNNFUHOZKLKFDW-UBKPWBPPSA-N. The full InChI is InChI=1S/C13H9BrCl2N2O4S/c14-8-1-3-9(4-2-8)23(21,22)18-17-6-7-5-10(15)13(20)11(16)12(7)19/h1-6,18-20H/b17-6+.
What are the key properties of 4-bromo-N-[(E)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]benzenesulfonamide?
4-bromo-N-[(E)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]benzenesulfonamide has a molecular weight of 440.10 g/mol, XLogP of 3.48, 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)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 136789494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).