2-[2-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]-N-(2,4-dimethylphenyl)-5-nitrobenzenesulfonamide

C25H22ClFN6O4S — CID 5099350

IUPAC2-[2-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]-N-(2,4-dimethylphenyl)-5-nitrobenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=Cc2c(C)nn(-c3ccc(F)cc3)c2Cl)c(C)c1
InChIInChI=1S/C25H22ClFN6O4S/c1-15-4-10-22(16(2)12-15)31-38(36,37)24-13-20(33(34)35)9-11-23(24)29-28-14-21-17(3)30-32(25(21)26)19-7-5-18(27)6-8-19/h4-14,29,31H,1-3H3
InChIKeyZFPMFMBNJBYUSF-UHFFFAOYSA-N
MW557.01 g/mol
LogP5.75
Rot. Bonds8

About 2-[2-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]-N-(2,4-dimethylphenyl)-5-nitrobenzenesulfonamide

2-[2-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]-N-(2,4-dimethylphenyl)-5-nitrobenzenesulfonamide (PubChem CID 5099350) has the molecular formula C25H22ClFN6O4S and a molecular weight of 557.01 g/mol. Its IUPAC name is 2-[2-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]-N-(2,4-dimethylphenyl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-[2-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]-N-(2,4-dimethylphenyl)-5-nitrobenzenesulfonamide
PubChem CID5099350
Molecular FormulaC25H22ClFN6O4S
Molecular Weight557.01 g/mol
Exact Mass556.11
IUPAC Name2-[2-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]-N-(2,4-dimethylphenyl)-5-nitrobenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=Cc2c(C)nn(-c3ccc(F)cc3)c2Cl)c(C)c1
InChIInChI=1S/C25H22ClFN6O4S/c1-15-4-10-22(16(2)12-15)31-38(36,37)24-13-20(33(34)35)9-11-23(24)29-28-14-21-17(3)30-32(25(21)26)19-7-5-18(27)6-8-19/h4-14,29,31H,1-3H3
InChIKeyZFPMFMBNJBYUSF-UHFFFAOYSA-N
XLogP5.75
TPSA131.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.01
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 2-[2-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]-N-(2,4-dimethylphenyl)-5-nitrobenzenesulfonamide?
The IUPAC name of 2-[2-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]-N-(2,4-dimethylphenyl)-5-nitrobenzenesulfonamide (CID 5099350) is 2-[2-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]-N-(2,4-dimethylphenyl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-[2-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]-N-(2,4-dimethylphenyl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-[2-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]-N-(2,4-dimethylphenyl)-5-nitrobenzenesulfonamide is Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=Cc2c(C)nn(-c3ccc(F)cc3)c2Cl)c(C)c1.
What is the InChIKey of 2-[2-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]-N-(2,4-dimethylphenyl)-5-nitrobenzenesulfonamide?
The InChIKey is ZFPMFMBNJBYUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN6O4S/c1-15-4-10-22(16(2)12-15)31-38(36,37)24-13-20(33(34)35)9-11-23(24)29-28-14-21-17(3)30-32(25(21)26)19-7-5-18(27)6-8-19/h4-14,29,31H,1-3H3.
What are the key properties of 2-[2-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]-N-(2,4-dimethylphenyl)-5-nitrobenzenesulfonamide?
2-[2-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]-N-(2,4-dimethylphenyl)-5-nitrobenzenesulfonamide has a molecular weight of 557.01 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]-N-(2,4-dimethylphenyl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 5099350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).