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

C18H15BrClFN4O2S — CID 3993778

IUPAC4-bromo-N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]benzenesulfonamide
SMILESCc1nn(Cc2ccc(F)cc2)c(Cl)c1C=NNS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H15BrClFN4O2S/c1-12-17(10-22-24-28(26,27)16-8-4-14(19)5-9-16)18(20)25(23-12)11-13-2-6-15(21)7-3-13/h2-10,24H,11H2,1H3
InChIKeyFYIJBUZELTWVMB-UHFFFAOYSA-N
MW485.77 g/mol
LogP4.11
Rot. Bonds6

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

4-bromo-N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]benzenesulfonamide (PubChem CID 3993778) has the molecular formula C18H15BrClFN4O2S and a molecular weight of 485.77 g/mol. Its IUPAC name is 4-bromo-N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]benzenesulfonamide
PubChem CID3993778
Molecular FormulaC18H15BrClFN4O2S
Molecular Weight485.77 g/mol
Exact Mass483.98
IUPAC Name4-bromo-N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]benzenesulfonamide
SMILESCc1nn(Cc2ccc(F)cc2)c(Cl)c1C=NNS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H15BrClFN4O2S/c1-12-17(10-22-24-28(26,27)16-8-4-14(19)5-9-16)18(20)25(23-12)11-13-2-6-15(21)7-3-13/h2-10,24H,11H2,1H3
InChIKeyFYIJBUZELTWVMB-UHFFFAOYSA-N
XLogP4.11
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.77
LogP ≤ 54.11
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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]benzenesulfonamide (CID 3993778) is 4-bromo-N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]benzenesulfonamide is Cc1nn(Cc2ccc(F)cc2)c(Cl)c1C=NNS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]benzenesulfonamide?
The InChIKey is FYIJBUZELTWVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrClFN4O2S/c1-12-17(10-22-24-28(26,27)16-8-4-14(19)5-9-16)18(20)25(23-12)11-13-2-6-15(21)7-3-13/h2-10,24H,11H2,1H3.
What are the key properties of 4-bromo-N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]benzenesulfonamide?
4-bromo-N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]benzenesulfonamide has a molecular weight of 485.77 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]benzenesulfonamide is sourced from PubChem (CID 3993778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).