N-[4-methylsulfanyl-1-oxo-1-[2-(pyrazine-2-carbonyl)hydrazinyl]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C18H21N5O6S2 — CID 22109191

About N-[4-methylsulfanyl-1-oxo-1-[2-(pyrazine-2-carbonyl)hydrazinyl]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[4-methylsulfanyl-1-oxo-1-[2-(pyrazine-2-carbonyl)hydrazinyl]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 22109191) has the molecular formula C18H21N5O6S2 and a molecular weight of 467.53 g/mol. Its IUPAC name is N-[4-methylsulfanyl-1-oxo-1-[2-(pyrazine-2-carbonyl)hydrazinyl]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

• Compound Name: N-[4-methylsulfanyl-1-oxo-1-[2-(pyrazine-2-carbonyl)hydrazinyl]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• PubChem CID: 22109191
• Molecular Formula: C18H21N5O6S2
• Molecular Weight: 467.53 g/mol
• Exact Mass: 467.09
• IUPAC Name: N-[4-methylsulfanyl-1-oxo-1-[2-(pyrazine-2-carbonyl)hydrazinyl]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• SMILES: CSCCC(NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NNC(=O)c1cnccn1
• InChI: InChI=1S/C18H21N5O6S2/c1-30-9-4-13(17(24)21-22-18(25)14-11-19-5-6-20-14)23-31(26,27)12-2-3-15-16(10-12)29-8-7-28-15/h2-3,5-6,10-11,13,23H,4,7-9H2,1H3,(H,21,24)(H,22,25)
• InChIKey: MHIMLLBRZCRDMV-UHFFFAOYSA-N
• XLogP: 0.11
• TPSA: 148.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.53
LogP ≤ 5	0.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-methylsulfanyl-1-oxo-1-[2-(pyrazine-2-carbonyl)hydrazinyl]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 22109191) is N-[4-methylsulfanyl-1-oxo-1-[2-(pyrazine-2-carbonyl)hydrazinyl]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

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

The canonical SMILES for N-[4-methylsulfanyl-1-oxo-1-[2-(pyrazine-2-carbonyl)hydrazinyl]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is CSCCC(NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NNC(=O)c1cnccn1.

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

The InChIKey is MHIMLLBRZCRDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O6S2/c1-30-9-4-13(17(24)21-22-18(25)14-11-19-5-6-20-14)23-31(26,27)12-2-3-15-16(10-12)29-8-7-28-15/h2-3,5-6,10-11,13,23H,4,7-9H2,1H3,(H,21,24)(H,22,25).

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

N-[4-methylsulfanyl-1-oxo-1-[2-(pyrazine-2-carbonyl)hydrazinyl]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 467.53 g/mol, XLogP of 0.11, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methylsulfanyl-1-oxo-1-[2-(pyrazine-2-carbonyl)hydrazinyl]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 22109191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).