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

C11H13Br2N3O2S2 — CID 107868251

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

N-[1-bromo-2-(bromomethyl)butan-2-yl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide (PubChem CID 107868251) has the molecular formula C11H13Br2N3O2S2 and a molecular weight of 443.19 g/mol. Its IUPAC name is N-[1-bromo-2-(bromomethyl)butan-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-(bromomethyl)butan-2-yl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
• PubChem CID: 107868251
• Molecular Formula: C11H13Br2N3O2S2
• Molecular Weight: 443.19 g/mol
• Exact Mass: 440.88
• IUPAC Name: N-[1-bromo-2-(bromomethyl)butan-2-yl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
• SMILES: CCC(CBr)(CBr)NS(=O)(=O)c1cccc2c1N=S=N2
• InChI: InChI=1S/C11H13Br2N3O2S2/c1-2-11(6-12,7-13)16-20(17,18)9-5-3-4-8-10(9)15-19-14-8/h3-5,16H,2,6-7H2,1H3
• InChIKey: RBHKUSDGEPOBAQ-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 70.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.19
LogP ≤ 5	3.63
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-(bromomethyl)butan-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-(bromomethyl)butan-2-yl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide (CID 107868251) is N-[1-bromo-2-(bromomethyl)butan-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-(bromomethyl)butan-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-(bromomethyl)butan-2-yl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide is CCC(CBr)(CBr)NS(=O)(=O)c1cccc2c1N=S=N2.

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

The InChIKey is RBHKUSDGEPOBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2N3O2S2/c1-2-11(6-12,7-13)16-20(17,18)9-5-3-4-8-10(9)15-19-14-8/h3-5,16H,2,6-7H2,1H3.

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

N-[1-bromo-2-(bromomethyl)butan-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 443.19 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-bromo-2-(bromomethyl)butan-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 107868251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).