N-ethyl-N-(pyrrolidin-2-ylmethyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide

C13H18N4O2S2 — CID 106608086

About N-ethyl-N-(pyrrolidin-2-ylmethyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide

N-ethyl-N-(pyrrolidin-2-ylmethyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide (PubChem CID 106608086) has the molecular formula C13H18N4O2S2 and a molecular weight of 326.45 g/mol. Its IUPAC name is N-ethyl-N-(pyrrolidin-2-ylmethyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide.

Molecular Properties

• Compound Name: N-ethyl-N-(pyrrolidin-2-ylmethyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
• PubChem CID: 106608086
• Molecular Formula: C13H18N4O2S2
• Molecular Weight: 326.45 g/mol
• Exact Mass: 326.09
• IUPAC Name: N-ethyl-N-(pyrrolidin-2-ylmethyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
• SMILES: CCN(CC1CCCN1)S(=O)(=O)c1cccc2c1N=S=N2
• InChI: InChI=1S/C13H18N4O2S2/c1-2-17(9-10-5-4-8-14-10)21(18,19)12-7-3-6-11-13(12)16-20-15-11/h3,6-7,10,14H,2,4-5,8-9H2,1H3
• InChIKey: NTLPPONSAXBGLS-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 74.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	326.45
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-ethyl-N-(pyrrolidin-2-ylmethyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide (CID 106608086) is N-ethyl-N-(pyrrolidin-2-ylmethyl)-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-ethyl-N-(pyrrolidin-2-ylmethyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide?

The canonical SMILES for N-ethyl-N-(pyrrolidin-2-ylmethyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide is CCN(CC1CCCN1)S(=O)(=O)c1cccc2c1N=S=N2.

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

The InChIKey is NTLPPONSAXBGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S2/c1-2-17(9-10-5-4-8-14-10)21(18,19)12-7-3-6-11-13(12)16-20-15-11/h3,6-7,10,14H,2,4-5,8-9H2,1H3.

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

N-ethyl-N-(pyrrolidin-2-ylmethyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide has a molecular weight of 326.45 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N-(pyrrolidin-2-ylmethyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide is sourced from PubChem (CID 106608086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).