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

C11H16N4O2S2 — CID 115302795

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

N-[2-methyl-3-(methylamino)propyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide (PubChem CID 115302795) has the molecular formula C11H16N4O2S2 and a molecular weight of 300.41 g/mol. Its IUPAC name is N-[2-methyl-3-(methylamino)propyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[2-methyl-3-(methylamino)propyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
• PubChem CID: 115302795
• Molecular Formula: C11H16N4O2S2
• Molecular Weight: 300.41 g/mol
• Exact Mass: 300.07
• IUPAC Name: N-[2-methyl-3-(methylamino)propyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
• SMILES: CNCC(C)CNS(=O)(=O)c1cccc2c1N=S=N2
• InChI: InChI=1S/C11H16N4O2S2/c1-8(6-12-2)7-13-19(16,17)10-5-3-4-9-11(10)15-18-14-9/h3-5,8,12-13H,6-7H2,1-2H3
• InChIKey: XXAAKLNXLDPAIN-UHFFFAOYSA-N
• XLogP: 1.55
• TPSA: 82.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	300.41
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[2-methyl-3-(methylamino)propyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide (CID 115302795) is N-[2-methyl-3-(methylamino)propyl]-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-[2-methyl-3-(methylamino)propyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide?

The canonical SMILES for N-[2-methyl-3-(methylamino)propyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide is CNCC(C)CNS(=O)(=O)c1cccc2c1N=S=N2.

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

The InChIKey is XXAAKLNXLDPAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2S2/c1-8(6-12-2)7-13-19(16,17)10-5-3-4-9-11(10)15-18-14-9/h3-5,8,12-13H,6-7H2,1-2H3.

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

N-[2-methyl-3-(methylamino)propyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide has a molecular weight of 300.41 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methyl-3-(methylamino)propyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide is sourced from PubChem (CID 115302795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).