N-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-4-chlorobenzenesulfonamide

C16H12BrClN2O3S — CID 2293690

IUPACN-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-4-chlorobenzenesulfonamide
SMILESC#CCOc1ccc(Br)cc1C=NNS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H12BrClN2O3S/c1-2-9-23-16-8-3-13(17)10-12(16)11-19-20-24(21,22)15-6-4-14(18)5-7-15/h1,3-8,10-11,20H,9H2
InChIKeyPZTHVAGEUSMNJF-UHFFFAOYSA-N
MW427.71 g/mol
LogP3.43
Rot. Bonds6

About N-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-4-chlorobenzenesulfonamide

N-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-4-chlorobenzenesulfonamide (PubChem CID 2293690) has the molecular formula C16H12BrClN2O3S and a molecular weight of 427.71 g/mol. Its IUPAC name is N-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-4-chlorobenzenesulfonamide
PubChem CID2293690
Molecular FormulaC16H12BrClN2O3S
Molecular Weight427.71 g/mol
Exact Mass425.94
IUPAC NameN-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-4-chlorobenzenesulfonamide
SMILESC#CCOc1ccc(Br)cc1C=NNS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H12BrClN2O3S/c1-2-9-23-16-8-3-13(17)10-12(16)11-19-20-24(21,22)15-6-4-14(18)5-7-15/h1,3-8,10-11,20H,9H2
InChIKeyPZTHVAGEUSMNJF-UHFFFAOYSA-N
XLogP3.43
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.71
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-4-chlorobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-chlorobenzenesulfonamide
CID 135519253
N'-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-N-(2,5-dichlorophenyl)oxamide
CID 45054936
N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126052336
N-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 21370809
N-[(E)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-4-chlorobenzenesulfonamide
CID 110516279
4-chloro-N-[(E)-[2-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide
CID 110516226
N-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126318733
N-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2,2-diphenoxyacetamide
CID 4522327
N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3,5-dimethoxybenzamide
CID 6300994
N-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]hydroxylamine
CID 2287439
N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide
CID 126272280
4-bromo-N-[(E)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]benzenesulfonamide
CID 136789494

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-4-chlorobenzenesulfonamide?
The IUPAC name of N-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-4-chlorobenzenesulfonamide (CID 2293690) is N-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-4-chlorobenzenesulfonamide?
The canonical SMILES for N-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-4-chlorobenzenesulfonamide is C#CCOc1ccc(Br)cc1C=NNS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-4-chlorobenzenesulfonamide?
The InChIKey is PZTHVAGEUSMNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClN2O3S/c1-2-9-23-16-8-3-13(17)10-12(16)11-19-20-24(21,22)15-6-4-14(18)5-7-15/h1,3-8,10-11,20H,9H2.
What are the key properties of N-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-4-chlorobenzenesulfonamide?
N-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-4-chlorobenzenesulfonamide has a molecular weight of 427.71 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-4-chlorobenzenesulfonamide is sourced from PubChem (CID 2293690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).