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

C11H14BrN3O2S2 — CID 114293874

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

N-(1-bromo-2-methylbutan-2-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide (PubChem CID 114293874) has the molecular formula C11H14BrN3O2S2 and a molecular weight of 364.29 g/mol. Its IUPAC name is N-(1-bromo-2-methylbutan-2-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide.

Molecular Properties

• Compound Name: N-(1-bromo-2-methylbutan-2-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
• PubChem CID: 114293874
• Molecular Formula: C11H14BrN3O2S2
• Molecular Weight: 364.29 g/mol
• Exact Mass: 362.97
• IUPAC Name: N-(1-bromo-2-methylbutan-2-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
• SMILES: CCC(C)(CBr)NS(=O)(=O)c1cccc2c1N=S=N2
• InChI: InChI=1S/C11H14BrN3O2S2/c1-3-11(2,7-12)15-19(16,17)9-6-4-5-8-10(9)14-18-13-8/h4-6,15H,3,7H2,1-2H3
• InChIKey: GTDCKWWODVXVAF-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 70.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.29
LogP ≤ 5	3.25
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-(1-bromo-2-methylbutan-2-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide?

The IUPAC name of N-(1-bromo-2-methylbutan-2-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide (CID 114293874) is N-(1-bromo-2-methylbutan-2-yl)-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-(1-bromo-2-methylbutan-2-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide?

The canonical SMILES for N-(1-bromo-2-methylbutan-2-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide is CCC(C)(CBr)NS(=O)(=O)c1cccc2c1N=S=N2.

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

The InChIKey is GTDCKWWODVXVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O2S2/c1-3-11(2,7-12)15-19(16,17)9-6-4-5-8-10(9)14-18-13-8/h4-6,15H,3,7H2,1-2H3.

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

N-(1-bromo-2-methylbutan-2-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide has a molecular weight of 364.29 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-bromo-2-methylbutan-2-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide is sourced from PubChem (CID 114293874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).