N-[1-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]propylidene]-3-fluoropiperidine-1-sulfonamide

C23H26ClFN4O2S — CID 76769594

IUPACN-[1-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]propylidene]-3-fluoropiperidine-1-sulfonamide
SMILESCCC(=NS(=O)(=O)N1CCCC(F)C1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C23H26ClFN4O2S/c1-2-22(27-32(30,31)28-14-6-9-20(25)15-28)29-16-21(17-7-4-3-5-8-17)23(26-29)18-10-12-19(24)13-11-18/h3-5,7-8,10-13,20-21H,2,6,9,14-16H2,1H3
InChIKeyQQYQRRLIDKNSBL-UHFFFAOYSA-N
MW477.01 g/mol
LogP4.63
Rot. Bonds5

About N-[1-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]propylidene]-3-fluoropiperidine-1-sulfonamide

N-[1-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]propylidene]-3-fluoropiperidine-1-sulfonamide (PubChem CID 76769594) has the molecular formula C23H26ClFN4O2S and a molecular weight of 477.01 g/mol. Its IUPAC name is N-[1-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]propylidene]-3-fluoropiperidine-1-sulfonamide.

Molecular Properties

Compound NameN-[1-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]propylidene]-3-fluoropiperidine-1-sulfonamide
PubChem CID76769594
Molecular FormulaC23H26ClFN4O2S
Molecular Weight477.01 g/mol
Exact Mass476.14
IUPAC NameN-[1-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]propylidene]-3-fluoropiperidine-1-sulfonamide
SMILESCCC(=NS(=O)(=O)N1CCCC(F)C1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C23H26ClFN4O2S/c1-2-22(27-32(30,31)28-14-6-9-20(25)15-28)29-16-21(17-7-4-3-5-8-17)23(26-29)18-10-12-19(24)13-11-18/h3-5,7-8,10-13,20-21H,2,6,9,14-16H2,1H3
InChIKeyQQYQRRLIDKNSBL-UHFFFAOYSA-N
XLogP4.63
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.01
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]propylidene]-3-fluoropiperidine-1-sulfonamide?
The IUPAC name of N-[1-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]propylidene]-3-fluoropiperidine-1-sulfonamide (CID 76769594) is N-[1-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]propylidene]-3-fluoropiperidine-1-sulfonamide.
What is the SMILES notation for N-[1-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]propylidene]-3-fluoropiperidine-1-sulfonamide?
The canonical SMILES for N-[1-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]propylidene]-3-fluoropiperidine-1-sulfonamide is CCC(=NS(=O)(=O)N1CCCC(F)C1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of N-[1-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]propylidene]-3-fluoropiperidine-1-sulfonamide?
The InChIKey is QQYQRRLIDKNSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN4O2S/c1-2-22(27-32(30,31)28-14-6-9-20(25)15-28)29-16-21(17-7-4-3-5-8-17)23(26-29)18-10-12-19(24)13-11-18/h3-5,7-8,10-13,20-21H,2,6,9,14-16H2,1H3.
What are the key properties of N-[1-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]propylidene]-3-fluoropiperidine-1-sulfonamide?
N-[1-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]propylidene]-3-fluoropiperidine-1-sulfonamide has a molecular weight of 477.01 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]propylidene]-3-fluoropiperidine-1-sulfonamide is sourced from PubChem (CID 76769594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).