4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzenesulfonamide

C17H14BrClN4O2S — CID 6901799

IUPAC4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzenesulfonamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=N/NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H14BrClN4O2S/c1-12-16(17(19)23(21-12)14-5-3-2-4-6-14)11-20-22-26(24,25)15-9-7-13(18)8-10-15/h2-11,22H,1H3/b20-11+
InChIKeyFUFXTVDTKNXZAT-RGVLZGJSSA-N
MW453.75 g/mol
LogP3.91
Rot. Bonds5

About 4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzenesulfonamide

4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzenesulfonamide (PubChem CID 6901799) has the molecular formula C17H14BrClN4O2S and a molecular weight of 453.75 g/mol. Its IUPAC name is 4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzenesulfonamide
PubChem CID6901799
Molecular FormulaC17H14BrClN4O2S
Molecular Weight453.75 g/mol
Exact Mass451.97
IUPAC Name4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzenesulfonamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=N/NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H14BrClN4O2S/c1-12-16(17(19)23(21-12)14-5-3-2-4-6-14)11-20-22-26(24,25)15-9-7-13(18)8-10-15/h2-11,22H,1H3/b20-11+
InChIKeyFUFXTVDTKNXZAT-RGVLZGJSSA-N
XLogP3.91
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.75
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[5-(4-Bromophenyl)-3-[5-chloro-3-methyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 122184896
4-(4-bromo-5-chloro-3-methylpyrazol-1-yl)-N-phenylbenzenesulfonamide
CID 145973289
4-(4-bromo-5-chloro-3-methylpyrazol-1-yl)-N-(4-chlorophenyl)benzenesulfonamide
CID 155559305
4-[4-Bromo-5-(4-chloro-phenyl)-pyrazol-1-yl]-benzenesulfonamide
CID 10669397
4-chloro-N'-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylene]benzenesulfonohydrazide
CID 5431794
4-[4-Bromo-5-(4-chlorophenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 22315683
2-[4-Bromo-5-(4-chlorophenyl)-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 67662199
4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylidene]aniline
CID 1908804
N-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 3948839
4-bromo-N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 3993778
N-[(Z)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 8039397
N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 9720338

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzenesulfonamide (CID 6901799) is 4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzenesulfonamide is Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzenesulfonamide?
The InChIKey is FUFXTVDTKNXZAT-RGVLZGJSSA-N. The full InChI is InChI=1S/C17H14BrClN4O2S/c1-12-16(17(19)23(21-12)14-5-3-2-4-6-14)11-20-22-26(24,25)15-9-7-13(18)8-10-15/h2-11,22H,1H3/b20-11+.
What are the key properties of 4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzenesulfonamide?
4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzenesulfonamide has a molecular weight of 453.75 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 6901799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).