8-(benzenesulfonyl)-1-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazole-3-carbonyl]-1,4,8-triazacycloundecan-5-one

C23H28N6O5S — CID 110200871

About 8-(benzenesulfonyl)-1-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazole-3-carbonyl]-1,4,8-triazacycloundecan-5-one

8-(benzenesulfonyl)-1-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazole-3-carbonyl]-1,4,8-triazacycloundecan-5-one (PubChem CID 110200871) has the molecular formula C23H28N6O5S and a molecular weight of 500.58 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-1-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazole-3-carbonyl]-1,4,8-triazacycloundecan-5-one.

Molecular Properties

• Compound Name: 8-(benzenesulfonyl)-1-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazole-3-carbonyl]-1,4,8-triazacycloundecan-5-one
• PubChem CID: 110200871
• Molecular Formula: C23H28N6O5S
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.18
• IUPAC Name: 8-(benzenesulfonyl)-1-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazole-3-carbonyl]-1,4,8-triazacycloundecan-5-one
• SMILES: Cc1onc(C(=O)N2CCCN(S(=O)(=O)c3ccccc3)CCC(=O)NCC2)c1Cn1cccn1
• InChI: InChI=1S/C23H28N6O5S/c1-18-20(17-28-13-5-10-25-28)22(26-34-18)23(31)27-12-6-14-29(15-9-21(30)24-11-16-27)35(32,33)19-7-3-2-4-8-19/h2-5,7-8,10,13H,6,9,11-12,14-17H2,1H3,(H,24,30)
• InChIKey: DUBMUEPMABIONR-UHFFFAOYSA-N
• XLogP: 1.27
• TPSA: 130.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.58
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-(benzenesulfonyl)-1-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazole-3-carbonyl]-1,4,8-triazacycloundecan-5-one?

The IUPAC name of 8-(benzenesulfonyl)-1-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazole-3-carbonyl]-1,4,8-triazacycloundecan-5-one (CID 110200871) is 8-(benzenesulfonyl)-1-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazole-3-carbonyl]-1,4,8-triazacycloundecan-5-one.

What is the SMILES notation for 8-(benzenesulfonyl)-1-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazole-3-carbonyl]-1,4,8-triazacycloundecan-5-one?

The canonical SMILES for 8-(benzenesulfonyl)-1-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazole-3-carbonyl]-1,4,8-triazacycloundecan-5-one is Cc1onc(C(=O)N2CCCN(S(=O)(=O)c3ccccc3)CCC(=O)NCC2)c1Cn1cccn1.

What is the InChIKey of 8-(benzenesulfonyl)-1-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazole-3-carbonyl]-1,4,8-triazacycloundecan-5-one?

The InChIKey is DUBMUEPMABIONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O5S/c1-18-20(17-28-13-5-10-25-28)22(26-34-18)23(31)27-12-6-14-29(15-9-21(30)24-11-16-27)35(32,33)19-7-3-2-4-8-19/h2-5,7-8,10,13H,6,9,11-12,14-17H2,1H3,(H,24,30).

What are the key properties of 8-(benzenesulfonyl)-1-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazole-3-carbonyl]-1,4,8-triazacycloundecan-5-one?

8-(benzenesulfonyl)-1-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazole-3-carbonyl]-1,4,8-triazacycloundecan-5-one has a molecular weight of 500.58 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(benzenesulfonyl)-1-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazole-3-carbonyl]-1,4,8-triazacycloundecan-5-one is sourced from PubChem (CID 110200871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).