4-bromo-N-[(E)-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide

C24H21BrN4O4S — CID 6904113

IUPAC4-bromo-N-[(E)-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NS(=O)(=O)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C24H21BrN4O4S/c1-32-22-13-8-17(14-23(22)33-2)24-18(16-29(27-24)20-6-4-3-5-7-20)15-26-28-34(30,31)21-11-9-19(25)10-12-21/h3-16,28H,1-2H3/b26-15+
InChIKeyVQEZAOJVZAKCKL-CVKSISIWSA-N
MW541.43 g/mol
LogP4.63
Rot. Bonds8

About 4-bromo-N-[(E)-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide

4-bromo-N-[(E)-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide (PubChem CID 6904113) has the molecular formula C24H21BrN4O4S and a molecular weight of 541.43 g/mol. Its IUPAC name is 4-bromo-N-[(E)-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide
PubChem CID6904113
Molecular FormulaC24H21BrN4O4S
Molecular Weight541.43 g/mol
Exact Mass540.05
IUPAC Name4-bromo-N-[(E)-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NS(=O)(=O)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C24H21BrN4O4S/c1-32-22-13-8-17(14-23(22)33-2)24-18(16-29(27-24)20-6-4-3-5-7-20)15-26-28-34(30,31)21-11-9-19(25)10-12-21/h3-16,28H,1-2H3/b26-15+
InChIKeyVQEZAOJVZAKCKL-CVKSISIWSA-N
XLogP4.63
TPSA94.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.43
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 1360492
N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 6896191
N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 6899688
4-bromo-N-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 171128217
N-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]pyridine-4-carboxamide
CID 2369310
4-chloro-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 4086159
(Z)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2332925
N-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 1001778
4-bromo-N-[(2,3,4-trimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 2590678
N-[(E)-(2-hydroxyphenyl)methylideneamino]-3,4-dimethoxybenzenesulfonamide
CID 135958003
N-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-chlorophenyl)sulfonylamino]benzamide
CID 124587265
3,4-dimethoxy-N-[(E)-(2-methoxyphenyl)methylideneamino]benzenesulfonamide
CID 110517450

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(E)-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[(E)-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide (CID 6904113) is 4-bromo-N-[(E)-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(E)-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(E)-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide is COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NS(=O)(=O)c2ccc(Br)cc2)cc1OC.
What is the InChIKey of 4-bromo-N-[(E)-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide?
The InChIKey is VQEZAOJVZAKCKL-CVKSISIWSA-N. The full InChI is InChI=1S/C24H21BrN4O4S/c1-32-22-13-8-17(14-23(22)33-2)24-18(16-29(27-24)20-6-4-3-5-7-20)15-26-28-34(30,31)21-11-9-19(25)10-12-21/h3-16,28H,1-2H3/b26-15+.
What are the key properties of 4-bromo-N-[(E)-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide?
4-bromo-N-[(E)-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide has a molecular weight of 541.43 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide is sourced from PubChem (CID 6904113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).