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

C23H27F3N6O4S2 — CID 67352665

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

N-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]methanesulfonamide (PubChem CID 67352665) has the molecular formula C23H27F3N6O4S2 and a molecular weight of 572.64 g/mol. Its IUPAC name is N-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]methanesulfonamide
• PubChem CID: 67352665
• Molecular Formula: C23H27F3N6O4S2
• Molecular Weight: 572.64 g/mol
• Exact Mass: 572.15
• IUPAC Name: N-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]methanesulfonamide
• SMILES: CS(=O)(=O)NC(C1CCN(CC(F)(F)F)CC1)N1Cc2c(cnc3c2ccn3S(=O)(=O)c2ccccc2)N1
• InChI: InChI=1S/C23H27F3N6O4S2/c1-37(33,34)29-21(16-7-10-30(11-8-16)15-23(24,25)26)31-14-19-18-9-12-32(22(18)27-13-20(19)28-31)38(35,36)17-5-3-2-4-6-17/h2-6,9,12-13,16,21,28-29H,7-8,10-11,14-15H2,1H3
• InChIKey: BURKBZHQSRIVCM-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 116.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.64
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]methanesulfonamide (CID 67352665) is N-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]methanesulfonamide.

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

The canonical SMILES for N-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]methanesulfonamide is CS(=O)(=O)NC(C1CCN(CC(F)(F)F)CC1)N1Cc2c(cnc3c2ccn3S(=O)(=O)c2ccccc2)N1.

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

The InChIKey is BURKBZHQSRIVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N6O4S2/c1-37(33,34)29-21(16-7-10-30(11-8-16)15-23(24,25)26)31-14-19-18-9-12-32(22(18)27-13-20(19)28-31)38(35,36)17-5-3-2-4-6-17/h2-6,9,12-13,16,21,28-29H,7-8,10-11,14-15H2,1H3.

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

N-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]methanesulfonamide has a molecular weight of 572.64 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]methanesulfonamide is sourced from PubChem (CID 67352665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).