N-[3-[cyclopropyl-(2,4-dioxo-5,5-dipropyloxolan-3-yl)methyl]phenyl]-N-methyl-1H-benzimidazole-2-sulfonamide

C28H33N3O5S — CID 54061499

About N-[3-[cyclopropyl-(2,4-dioxo-5,5-dipropyloxolan-3-yl)methyl]phenyl]-N-methyl-1H-benzimidazole-2-sulfonamide

N-[3-[cyclopropyl-(2,4-dioxo-5,5-dipropyloxolan-3-yl)methyl]phenyl]-N-methyl-1H-benzimidazole-2-sulfonamide (PubChem CID 54061499) has the molecular formula C28H33N3O5S and a molecular weight of 523.66 g/mol. Its IUPAC name is N-[3-[cyclopropyl-(2,4-dioxo-5,5-dipropyloxolan-3-yl)methyl]phenyl]-N-methyl-1H-benzimidazole-2-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[cyclopropyl-(2,4-dioxo-5,5-dipropyloxolan-3-yl)methyl]phenyl]-N-methyl-1H-benzimidazole-2-sulfonamide
• PubChem CID: 54061499
• Molecular Formula: C28H33N3O5S
• Molecular Weight: 523.66 g/mol
• Exact Mass: 523.21
• IUPAC Name: N-[3-[cyclopropyl-(2,4-dioxo-5,5-dipropyloxolan-3-yl)methyl]phenyl]-N-methyl-1H-benzimidazole-2-sulfonamide
• SMILES: CCCC1(CCC)OC(=O)C(C(c2cccc(N(C)S(=O)(=O)c3nc4ccccc4[nH]3)c2)C2CC2)C1=O
• InChI: InChI=1S/C28H33N3O5S/c1-4-15-28(16-5-2)25(32)24(26(33)36-28)23(18-13-14-18)19-9-8-10-20(17-19)31(3)37(34,35)27-29-21-11-6-7-12-22(21)30-27/h6-12,17-18,23-24H,4-5,13-16H2,1-3H3,(H,29,30)
• InChIKey: MAAZZBVPYXGSOF-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 109.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.66
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[cyclopropyl-(2,4-dioxo-5,5-dipropyloxolan-3-yl)methyl]phenyl]-N-methyl-1H-benzimidazole-2-sulfonamide?

The IUPAC name of N-[3-[cyclopropyl-(2,4-dioxo-5,5-dipropyloxolan-3-yl)methyl]phenyl]-N-methyl-1H-benzimidazole-2-sulfonamide (CID 54061499) is N-[3-[cyclopropyl-(2,4-dioxo-5,5-dipropyloxolan-3-yl)methyl]phenyl]-N-methyl-1H-benzimidazole-2-sulfonamide.

What is the SMILES notation for N-[3-[cyclopropyl-(2,4-dioxo-5,5-dipropyloxolan-3-yl)methyl]phenyl]-N-methyl-1H-benzimidazole-2-sulfonamide?

The canonical SMILES for N-[3-[cyclopropyl-(2,4-dioxo-5,5-dipropyloxolan-3-yl)methyl]phenyl]-N-methyl-1H-benzimidazole-2-sulfonamide is CCCC1(CCC)OC(=O)C(C(c2cccc(N(C)S(=O)(=O)c3nc4ccccc4[nH]3)c2)C2CC2)C1=O.

What is the InChIKey of N-[3-[cyclopropyl-(2,4-dioxo-5,5-dipropyloxolan-3-yl)methyl]phenyl]-N-methyl-1H-benzimidazole-2-sulfonamide?

The InChIKey is MAAZZBVPYXGSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5S/c1-4-15-28(16-5-2)25(32)24(26(33)36-28)23(18-13-14-18)19-9-8-10-20(17-19)31(3)37(34,35)27-29-21-11-6-7-12-22(21)30-27/h6-12,17-18,23-24H,4-5,13-16H2,1-3H3,(H,29,30).

What are the key properties of N-[3-[cyclopropyl-(2,4-dioxo-5,5-dipropyloxolan-3-yl)methyl]phenyl]-N-methyl-1H-benzimidazole-2-sulfonamide?

N-[3-[cyclopropyl-(2,4-dioxo-5,5-dipropyloxolan-3-yl)methyl]phenyl]-N-methyl-1H-benzimidazole-2-sulfonamide has a molecular weight of 523.66 g/mol, XLogP of 4.96, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[cyclopropyl-(2,4-dioxo-5,5-dipropyloxolan-3-yl)methyl]phenyl]-N-methyl-1H-benzimidazole-2-sulfonamide is sourced from PubChem (CID 54061499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).