4-bromo-N-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide

C18H17BrN4O4S — CID 171128217

IUPAC4-bromo-N-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide
SMILESCOc1ccc(-c2[nH]ncc2C=NNS(=O)(=O)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C18H17BrN4O4S/c1-26-16-8-3-12(9-17(16)27-2)18-13(10-20-22-18)11-21-23-28(24,25)15-6-4-14(19)5-7-15/h3-11,23H,1-2H3,(H,20,22)
InChIKeyZOFOJHXXOLFDBJ-UHFFFAOYSA-N
MW465.33 g/mol
LogP3.17
Rot. Bonds7

About 4-bromo-N-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide

4-bromo-N-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide (PubChem CID 171128217) has the molecular formula C18H17BrN4O4S and a molecular weight of 465.33 g/mol. Its IUPAC name is 4-bromo-N-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide
PubChem CID171128217
Molecular FormulaC18H17BrN4O4S
Molecular Weight465.33 g/mol
Exact Mass464.02
IUPAC Name4-bromo-N-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide
SMILESCOc1ccc(-c2[nH]ncc2C=NNS(=O)(=O)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C18H17BrN4O4S/c1-26-16-8-3-12(9-17(16)27-2)18-13(10-20-22-18)11-21-23-28(24,25)15-6-4-14(19)5-7-15/h3-11,23H,1-2H3,(H,20,22)
InChIKeyZOFOJHXXOLFDBJ-UHFFFAOYSA-N
XLogP3.17
TPSA105.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.33
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 135647632
N-[(Z)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]-3,4-dimethoxybenzenesulfonamide
CID 135647628
2,5-dimethoxy-N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 135873349
4-bromo-N-[(E)-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 6904113
4-methoxy-N-[(Z)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenesulfonamide
CID 135567679
4-bromo-N-[(2,3,4-trimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 2590678
4-ethoxy-N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 135624789
N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-2,4-dimethoxybenzenesulfonamide
CID 135884718
N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2,4,6-trimethylbenzenesulfonamide
CID 135958273
4-bromo-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 2692993
N-[(Z)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]thiophene-2-carboxamide
CID 135735432
N-[(E)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]thiophene-2-carboxamide
CID 135533806

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide (CID 171128217) is 4-bromo-N-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide is COc1ccc(-c2[nH]ncc2C=NNS(=O)(=O)c2ccc(Br)cc2)cc1OC.
What is the InChIKey of 4-bromo-N-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide?
The InChIKey is ZOFOJHXXOLFDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O4S/c1-26-16-8-3-12(9-17(16)27-2)18-13(10-20-22-18)11-21-23-28(24,25)15-6-4-14(19)5-7-15/h3-11,23H,1-2H3,(H,20,22).
What are the key properties of 4-bromo-N-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide?
4-bromo-N-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide has a molecular weight of 465.33 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide is sourced from PubChem (CID 171128217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).