4-chloro-N-[2-[2-[3-(4-fluorophenyl)imidazole-4-carbonyl]hydrazinyl]-2-oxoethyl]-N-methylbenzenesulfonamide

C19H17ClFN5O4S — CID 4788222

IUPAC4-chloro-N-[2-[2-[3-(4-fluorophenyl)imidazole-4-carbonyl]hydrazinyl]-2-oxoethyl]-N-methylbenzenesulfonamide
SMILESCN(CC(=O)NNC(=O)c1cncn1-c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClFN5O4S/c1-25(31(29,30)16-8-2-13(20)3-9-16)11-18(27)23-24-19(28)17-10-22-12-26(17)15-6-4-14(21)5-7-15/h2-10,12H,11H2,1H3,(H,23,27)(H,24,28)
InChIKeyDANNABSRUCPJSD-UHFFFAOYSA-N
MW465.89 g/mol
LogP1.75
Rot. Bonds6

About 4-chloro-N-[2-[2-[3-(4-fluorophenyl)imidazole-4-carbonyl]hydrazinyl]-2-oxoethyl]-N-methylbenzenesulfonamide

4-chloro-N-[2-[2-[3-(4-fluorophenyl)imidazole-4-carbonyl]hydrazinyl]-2-oxoethyl]-N-methylbenzenesulfonamide (PubChem CID 4788222) has the molecular formula C19H17ClFN5O4S and a molecular weight of 465.89 g/mol. Its IUPAC name is 4-chloro-N-[2-[2-[3-(4-fluorophenyl)imidazole-4-carbonyl]hydrazinyl]-2-oxoethyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-[2-[3-(4-fluorophenyl)imidazole-4-carbonyl]hydrazinyl]-2-oxoethyl]-N-methylbenzenesulfonamide
PubChem CID4788222
Molecular FormulaC19H17ClFN5O4S
Molecular Weight465.89 g/mol
Exact Mass465.07
IUPAC Name4-chloro-N-[2-[2-[3-(4-fluorophenyl)imidazole-4-carbonyl]hydrazinyl]-2-oxoethyl]-N-methylbenzenesulfonamide
SMILESCN(CC(=O)NNC(=O)c1cncn1-c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClFN5O4S/c1-25(31(29,30)16-8-2-13(20)3-9-16)11-18(27)23-24-19(28)17-10-22-12-26(17)15-6-4-14(21)5-7-15/h2-10,12H,11H2,1H3,(H,23,27)(H,24,28)
InChIKeyDANNABSRUCPJSD-UHFFFAOYSA-N
XLogP1.75
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.89
LogP ≤ 51.75
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 4-chloro-N-[2-[2-[3-(4-fluorophenyl)imidazole-4-carbonyl]hydrazinyl]-2-oxoethyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-[2-[3-(4-fluorophenyl)imidazole-4-carbonyl]hydrazinyl]-2-oxoethyl]-N-methylbenzenesulfonamide (CID 4788222) is 4-chloro-N-[2-[2-[3-(4-fluorophenyl)imidazole-4-carbonyl]hydrazinyl]-2-oxoethyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-[2-[3-(4-fluorophenyl)imidazole-4-carbonyl]hydrazinyl]-2-oxoethyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-[2-[3-(4-fluorophenyl)imidazole-4-carbonyl]hydrazinyl]-2-oxoethyl]-N-methylbenzenesulfonamide is CN(CC(=O)NNC(=O)c1cncn1-c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2-[2-[3-(4-fluorophenyl)imidazole-4-carbonyl]hydrazinyl]-2-oxoethyl]-N-methylbenzenesulfonamide?
The InChIKey is DANNABSRUCPJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN5O4S/c1-25(31(29,30)16-8-2-13(20)3-9-16)11-18(27)23-24-19(28)17-10-22-12-26(17)15-6-4-14(21)5-7-15/h2-10,12H,11H2,1H3,(H,23,27)(H,24,28).
What are the key properties of 4-chloro-N-[2-[2-[3-(4-fluorophenyl)imidazole-4-carbonyl]hydrazinyl]-2-oxoethyl]-N-methylbenzenesulfonamide?
4-chloro-N-[2-[2-[3-(4-fluorophenyl)imidazole-4-carbonyl]hydrazinyl]-2-oxoethyl]-N-methylbenzenesulfonamide has a molecular weight of 465.89 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[2-[3-(4-fluorophenyl)imidazole-4-carbonyl]hydrazinyl]-2-oxoethyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 4788222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).