N-[[10-(benzenesulfonyl)-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide

C23H25F3N6O4S2 — CID 67380498

About N-[[10-(benzenesulfonyl)-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide

N-[[10-(benzenesulfonyl)-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide (PubChem CID 67380498) has the molecular formula C23H25F3N6O4S2 and a molecular weight of 570.62 g/mol. Its IUPAC name is N-[[10-(benzenesulfonyl)-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[10-(benzenesulfonyl)-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide
• PubChem CID: 67380498
• Molecular Formula: C23H25F3N6O4S2
• Molecular Weight: 570.62 g/mol
• Exact Mass: 570.13
• IUPAC Name: N-[[10-(benzenesulfonyl)-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide
• SMILES: CS(=O)(=O)NCc1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCN(CC(F)(F)F)CC1
• InChI: InChI=1S/C23H25F3N6O4S2/c1-37(33,34)28-14-20-29-19-13-27-22-18(9-12-31(22)38(35,36)17-5-3-2-4-6-17)21(19)32(20)16-7-10-30(11-8-16)15-23(24,25)26/h2-6,9,12-13,16,28H,7-8,10-11,14-15H2,1H3
• InChIKey: SLUNTRNFKRKMMC-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 119.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.62
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[10-(benzenesulfonyl)-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide?

The IUPAC name of N-[[10-(benzenesulfonyl)-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide (CID 67380498) is N-[[10-(benzenesulfonyl)-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide.

What is the SMILES notation for N-[[10-(benzenesulfonyl)-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide?

The canonical SMILES for N-[[10-(benzenesulfonyl)-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide is CS(=O)(=O)NCc1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCN(CC(F)(F)F)CC1.

What is the InChIKey of N-[[10-(benzenesulfonyl)-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide?

The InChIKey is SLUNTRNFKRKMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6O4S2/c1-37(33,34)28-14-20-29-19-13-27-22-18(9-12-31(22)38(35,36)17-5-3-2-4-6-17)21(19)32(20)16-7-10-30(11-8-16)15-23(24,25)26/h2-6,9,12-13,16,28H,7-8,10-11,14-15H2,1H3.

What are the key properties of N-[[10-(benzenesulfonyl)-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide?

N-[[10-(benzenesulfonyl)-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide has a molecular weight of 570.62 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[10-(benzenesulfonyl)-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide is sourced from PubChem (CID 67380498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).