N-[1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide

C21H25N3O6S2 — CID 55455213

About N-[1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide

N-[1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide (PubChem CID 55455213) has the molecular formula C21H25N3O6S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is N-[1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
• PubChem CID: 55455213
• Molecular Formula: C21H25N3O6S2
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.12
• IUPAC Name: N-[1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
• SMILES: CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)NNC(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H25N3O6S2/c1-14-3-6-16(7-4-14)32(27,28)24-17(9-12-31-2)21(26)23-22-20(25)15-5-8-18-19(13-15)30-11-10-29-18/h3-8,13,17,24H,9-12H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: OHDQWOAKTXHONG-UHFFFAOYSA-N
• XLogP: 1.63
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide?

The IUPAC name of N-[1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide (CID 55455213) is N-[1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide.

What is the SMILES notation for N-[1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide?

The canonical SMILES for N-[1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide is CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)NNC(=O)c1ccc2c(c1)OCCO2.

What is the InChIKey of N-[1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide?

The InChIKey is OHDQWOAKTXHONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S2/c1-14-3-6-16(7-4-14)32(27,28)24-17(9-12-31-2)21(26)23-22-20(25)15-5-8-18-19(13-15)30-11-10-29-18/h3-8,13,17,24H,9-12H2,1-2H3,(H,22,25)(H,23,26).

What are the key properties of N-[1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide?

N-[1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 479.58 g/mol, XLogP of 1.63, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 55455213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).