2-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]propanoic acid

C13H16N4O4S2 — CID 119134377

About 2-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]propanoic acid

2-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]propanoic acid (PubChem CID 119134377) has the molecular formula C13H16N4O4S2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 2-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]propanoic acid
• PubChem CID: 119134377
• Molecular Formula: C13H16N4O4S2
• Molecular Weight: 356.43 g/mol
• Exact Mass: 356.06
• IUPAC Name: 2-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]propanoic acid
• SMILES: CC(C(=O)O)N1CCN(S(=O)(=O)c2cccc3c2N=S=N3)CC1
• InChI: InChI=1S/C13H16N4O4S2/c1-9(13(18)19)16-5-7-17(8-6-16)23(20,21)11-4-2-3-10-12(11)15-22-14-10/h2-4,9H,5-8H2,1H3,(H,18,19)
• InChIKey: DOHYSELZTQYZGP-UHFFFAOYSA-N
• XLogP: 1.19
• TPSA: 102.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	356.43
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]propanoic acid?

The IUPAC name of 2-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]propanoic acid (CID 119134377) is 2-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]propanoic acid.

What is the SMILES notation for 2-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]propanoic acid?

The canonical SMILES for 2-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]propanoic acid is CC(C(=O)O)N1CCN(S(=O)(=O)c2cccc3c2N=S=N3)CC1.

What is the InChIKey of 2-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]propanoic acid?

The InChIKey is DOHYSELZTQYZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4S2/c1-9(13(18)19)16-5-7-17(8-6-16)23(20,21)11-4-2-3-10-12(11)15-22-14-10/h2-4,9H,5-8H2,1H3,(H,18,19).

What are the key properties of 2-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]propanoic acid?

2-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]propanoic acid has a molecular weight of 356.43 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 119134377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).