N-[2-[2-[3-(4-fluorophenyl)imidazole-4-carbonyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide

C20H20FN5O4S — CID 4795332

IUPACN-[2-[2-[3-(4-fluorophenyl)imidazole-4-carbonyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)c2cncn2-c2ccc(F)cc2)cc1
InChIInChI=1S/C20H20FN5O4S/c1-14-3-9-17(10-4-14)31(29,30)25(2)12-19(27)23-24-20(28)18-11-22-13-26(18)16-7-5-15(21)6-8-16/h3-11,13H,12H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyCHNJFOFNYOSLFN-UHFFFAOYSA-N
MW445.48 g/mol
LogP1.40
Rot. Bonds6

About N-[2-[2-[3-(4-fluorophenyl)imidazole-4-carbonyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide

N-[2-[2-[3-(4-fluorophenyl)imidazole-4-carbonyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide (PubChem CID 4795332) has the molecular formula C20H20FN5O4S and a molecular weight of 445.48 g/mol. Its IUPAC name is N-[2-[2-[3-(4-fluorophenyl)imidazole-4-carbonyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-[3-(4-fluorophenyl)imidazole-4-carbonyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
PubChem CID4795332
Molecular FormulaC20H20FN5O4S
Molecular Weight445.48 g/mol
Exact Mass445.12
IUPAC NameN-[2-[2-[3-(4-fluorophenyl)imidazole-4-carbonyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)c2cncn2-c2ccc(F)cc2)cc1
InChIInChI=1S/C20H20FN5O4S/c1-14-3-9-17(10-4-14)31(29,30)25(2)12-19(27)23-24-20(28)18-11-22-13-26(18)16-7-5-15(21)6-8-16/h3-11,13H,12H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyCHNJFOFNYOSLFN-UHFFFAOYSA-N
XLogP1.40
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[3-(4-fluorophenyl)imidazole-4-carbonyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[2-[2-[3-(4-fluorophenyl)imidazole-4-carbonyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide (CID 4795332) is N-[2-[2-[3-(4-fluorophenyl)imidazole-4-carbonyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-[2-[3-(4-fluorophenyl)imidazole-4-carbonyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[2-[2-[3-(4-fluorophenyl)imidazole-4-carbonyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)c2cncn2-c2ccc(F)cc2)cc1.
What is the InChIKey of N-[2-[2-[3-(4-fluorophenyl)imidazole-4-carbonyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is CHNJFOFNYOSLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O4S/c1-14-3-9-17(10-4-14)31(29,30)25(2)12-19(27)23-24-20(28)18-11-22-13-26(18)16-7-5-15(21)6-8-16/h3-11,13H,12H2,1-2H3,(H,23,27)(H,24,28).
What are the key properties of N-[2-[2-[3-(4-fluorophenyl)imidazole-4-carbonyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide?
N-[2-[2-[3-(4-fluorophenyl)imidazole-4-carbonyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 445.48 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[3-(4-fluorophenyl)imidazole-4-carbonyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 4795332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).