N-(3-bromo-2-methylpropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide

C10H12BrN3O2S2 — CID 113271905

About N-(3-bromo-2-methylpropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide

N-(3-bromo-2-methylpropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide (PubChem CID 113271905) has the molecular formula C10H12BrN3O2S2 and a molecular weight of 350.26 g/mol. Its IUPAC name is N-(3-bromo-2-methylpropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide.

Molecular Properties

• Compound Name: N-(3-bromo-2-methylpropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
• PubChem CID: 113271905
• Molecular Formula: C10H12BrN3O2S2
• Molecular Weight: 350.26 g/mol
• Exact Mass: 348.96
• IUPAC Name: N-(3-bromo-2-methylpropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
• SMILES: CC(CBr)CNS(=O)(=O)c1cccc2c1N=S=N2
• InChI: InChI=1S/C10H12BrN3O2S2/c1-7(5-11)6-12-18(15,16)9-4-2-3-8-10(9)14-17-13-8/h2-4,7,12H,5-6H2,1H3
• InChIKey: PUTOFYLEHAQDGP-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 70.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	350.26
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2-methylpropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide?

The IUPAC name of N-(3-bromo-2-methylpropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide (CID 113271905) is N-(3-bromo-2-methylpropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide.

What is the SMILES notation for N-(3-bromo-2-methylpropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide?

The canonical SMILES for N-(3-bromo-2-methylpropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide is CC(CBr)CNS(=O)(=O)c1cccc2c1N=S=N2.

What is the InChIKey of N-(3-bromo-2-methylpropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide?

The InChIKey is PUTOFYLEHAQDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3O2S2/c1-7(5-11)6-12-18(15,16)9-4-2-3-8-10(9)14-17-13-8/h2-4,7,12H,5-6H2,1H3.

What are the key properties of N-(3-bromo-2-methylpropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide?

N-(3-bromo-2-methylpropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide has a molecular weight of 350.26 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-bromo-2-methylpropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide is sourced from PubChem (CID 113271905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).