10-(benzenesulfonyl)-4-(1H-imidazol-2-yl)-3-(1-propylsulfonylpyrrolidin-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene

C24H25N7O4S2 — CID 163210515

About 10-(benzenesulfonyl)-4-(1H-imidazol-2-yl)-3-(1-propylsulfonylpyrrolidin-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene

10-(benzenesulfonyl)-4-(1H-imidazol-2-yl)-3-(1-propylsulfonylpyrrolidin-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (PubChem CID 163210515) has the molecular formula C24H25N7O4S2 and a molecular weight of 539.64 g/mol. Its IUPAC name is 10-(benzenesulfonyl)-4-(1H-imidazol-2-yl)-3-(1-propylsulfonylpyrrolidin-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.

Molecular Properties

• Compound Name: 10-(benzenesulfonyl)-4-(1H-imidazol-2-yl)-3-(1-propylsulfonylpyrrolidin-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
• PubChem CID: 163210515
• Molecular Formula: C24H25N7O4S2
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.14
• IUPAC Name: 10-(benzenesulfonyl)-4-(1H-imidazol-2-yl)-3-(1-propylsulfonylpyrrolidin-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
• SMILES: CCCS(=O)(=O)N1CCC(n2c(-c3ncc[nH]3)nc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c32)C1
• InChI: InChI=1S/C24H25N7O4S2/c1-2-14-36(32,33)29-12-8-17(16-29)31-21-19-9-13-30(37(34,35)18-6-4-3-5-7-18)23(19)27-15-20(21)28-24(31)22-25-10-11-26-22/h3-7,9-11,13,15,17H,2,8,12,14,16H2,1H3,(H,25,26)
• InChIKey: XKROOWXDKPPEDF-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 135.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 10-(benzenesulfonyl)-4-(1H-imidazol-2-yl)-3-(1-propylsulfonylpyrrolidin-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?

The IUPAC name of 10-(benzenesulfonyl)-4-(1H-imidazol-2-yl)-3-(1-propylsulfonylpyrrolidin-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (CID 163210515) is 10-(benzenesulfonyl)-4-(1H-imidazol-2-yl)-3-(1-propylsulfonylpyrrolidin-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.

What is the SMILES notation for 10-(benzenesulfonyl)-4-(1H-imidazol-2-yl)-3-(1-propylsulfonylpyrrolidin-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?

The canonical SMILES for 10-(benzenesulfonyl)-4-(1H-imidazol-2-yl)-3-(1-propylsulfonylpyrrolidin-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is CCCS(=O)(=O)N1CCC(n2c(-c3ncc[nH]3)nc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c32)C1.

What is the InChIKey of 10-(benzenesulfonyl)-4-(1H-imidazol-2-yl)-3-(1-propylsulfonylpyrrolidin-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?

The InChIKey is XKROOWXDKPPEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O4S2/c1-2-14-36(32,33)29-12-8-17(16-29)31-21-19-9-13-30(37(34,35)18-6-4-3-5-7-18)23(19)27-15-20(21)28-24(31)22-25-10-11-26-22/h3-7,9-11,13,15,17H,2,8,12,14,16H2,1H3,(H,25,26).

What are the key properties of 10-(benzenesulfonyl)-4-(1H-imidazol-2-yl)-3-(1-propylsulfonylpyrrolidin-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?

10-(benzenesulfonyl)-4-(1H-imidazol-2-yl)-3-(1-propylsulfonylpyrrolidin-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene has a molecular weight of 539.64 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(benzenesulfonyl)-4-(1H-imidazol-2-yl)-3-(1-propylsulfonylpyrrolidin-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is sourced from PubChem (CID 163210515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).