4-fluoro-N-[2-[2-(4-hexoxybenzoyl)hydrazinyl]-2-oxoethyl]-N-methylbenzenesulfonamide

C22H28FN3O5S — CID 27672446

IUPAC4-fluoro-N-[2-[2-(4-hexoxybenzoyl)hydrazinyl]-2-oxoethyl]-N-methylbenzenesulfonamide
SMILESCCCCCCOc1ccc(C(=O)NNC(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H28FN3O5S/c1-3-4-5-6-15-31-19-11-7-17(8-12-19)22(28)25-24-21(27)16-26(2)32(29,30)20-13-9-18(23)10-14-20/h7-14H,3-6,15-16H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyMLWYNJRLETUSGD-UHFFFAOYSA-N
MW465.55 g/mol
LogP2.87
Rot. Bonds11

About 4-fluoro-N-[2-[2-(4-hexoxybenzoyl)hydrazinyl]-2-oxoethyl]-N-methylbenzenesulfonamide

4-fluoro-N-[2-[2-(4-hexoxybenzoyl)hydrazinyl]-2-oxoethyl]-N-methylbenzenesulfonamide (PubChem CID 27672446) has the molecular formula C22H28FN3O5S and a molecular weight of 465.55 g/mol. Its IUPAC name is 4-fluoro-N-[2-[2-(4-hexoxybenzoyl)hydrazinyl]-2-oxoethyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[2-[2-(4-hexoxybenzoyl)hydrazinyl]-2-oxoethyl]-N-methylbenzenesulfonamide
PubChem CID27672446
Molecular FormulaC22H28FN3O5S
Molecular Weight465.55 g/mol
Exact Mass465.17
IUPAC Name4-fluoro-N-[2-[2-(4-hexoxybenzoyl)hydrazinyl]-2-oxoethyl]-N-methylbenzenesulfonamide
SMILESCCCCCCOc1ccc(C(=O)NNC(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H28FN3O5S/c1-3-4-5-6-15-31-19-11-7-17(8-12-19)22(28)25-24-21(27)16-26(2)32(29,30)20-13-9-18(23)10-14-20/h7-14H,3-6,15-16H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyMLWYNJRLETUSGD-UHFFFAOYSA-N
XLogP2.87
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-fluoro-N-[2-[2-(4-hexoxybenzoyl)hydrazinyl]-2-oxoethyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-fluoro-N-[2-[2-(4-hexoxybenzoyl)hydrazinyl]-2-oxoethyl]-N-methylbenzenesulfonamide (CID 27672446) is 4-fluoro-N-[2-[2-(4-hexoxybenzoyl)hydrazinyl]-2-oxoethyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[2-[2-(4-hexoxybenzoyl)hydrazinyl]-2-oxoethyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[2-[2-(4-hexoxybenzoyl)hydrazinyl]-2-oxoethyl]-N-methylbenzenesulfonamide is CCCCCCOc1ccc(C(=O)NNC(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 4-fluoro-N-[2-[2-(4-hexoxybenzoyl)hydrazinyl]-2-oxoethyl]-N-methylbenzenesulfonamide?
The InChIKey is MLWYNJRLETUSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O5S/c1-3-4-5-6-15-31-19-11-7-17(8-12-19)22(28)25-24-21(27)16-26(2)32(29,30)20-13-9-18(23)10-14-20/h7-14H,3-6,15-16H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of 4-fluoro-N-[2-[2-(4-hexoxybenzoyl)hydrazinyl]-2-oxoethyl]-N-methylbenzenesulfonamide?
4-fluoro-N-[2-[2-(4-hexoxybenzoyl)hydrazinyl]-2-oxoethyl]-N-methylbenzenesulfonamide has a molecular weight of 465.55 g/mol, XLogP of 2.87, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-[2-(4-hexoxybenzoyl)hydrazinyl]-2-oxoethyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 27672446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).