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

C12H16ClN3O2S2 — CID 106170260

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

N-(1-chloro-3-methylpentan-3-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide (PubChem CID 106170260) has the molecular formula C12H16ClN3O2S2 and a molecular weight of 333.87 g/mol. Its IUPAC name is N-(1-chloro-3-methylpentan-3-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-chloro-3-methylpentan-3-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
• PubChem CID: 106170260
• Molecular Formula: C12H16ClN3O2S2
• Molecular Weight: 333.87 g/mol
• Exact Mass: 333.04
• IUPAC Name: N-(1-chloro-3-methylpentan-3-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
• SMILES: CCC(C)(CCCl)NS(=O)(=O)c1cccc2c1N=S=N2
• InChI: InChI=1S/C12H16ClN3O2S2/c1-3-12(2,7-8-13)16-20(17,18)10-6-4-5-9-11(10)15-19-14-9/h4-6,16H,3,7-8H2,1-2H3
• InChIKey: XGTLTESYDZAYCN-UHFFFAOYSA-N
• XLogP: 3.49
• 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	333.87
LogP ≤ 5	3.49
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-chloro-3-methylpentan-3-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-chloro-3-methylpentan-3-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide (CID 106170260) is N-(1-chloro-3-methylpentan-3-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-chloro-3-methylpentan-3-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-chloro-3-methylpentan-3-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide is CCC(C)(CCCl)NS(=O)(=O)c1cccc2c1N=S=N2.

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

The InChIKey is XGTLTESYDZAYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2S2/c1-3-12(2,7-8-13)16-20(17,18)10-6-4-5-9-11(10)15-19-14-9/h4-6,16H,3,7-8H2,1-2H3.

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

N-(1-chloro-3-methylpentan-3-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide has a molecular weight of 333.87 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-chloro-3-methylpentan-3-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide is sourced from PubChem (CID 106170260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).