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

C25H34N6O5S2 — CID 67351281

About N-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[1-(1-hydroxy-2-methylpropan-2-yl)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-(1-hydroxy-2-methylpropan-2-yl)piperidin-4-yl]methyl]methanesulfonamide (PubChem CID 67351281) has the molecular formula C25H34N6O5S2 and a molecular weight of 562.72 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-(1-hydroxy-2-methylpropan-2-yl)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-(1-hydroxy-2-methylpropan-2-yl)piperidin-4-yl]methyl]methanesulfonamide
• PubChem CID: 67351281
• Molecular Formula: C25H34N6O5S2
• Molecular Weight: 562.72 g/mol
• Exact Mass: 562.20
• IUPAC Name: N-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[1-(1-hydroxy-2-methylpropan-2-yl)piperidin-4-yl]methyl]methanesulfonamide
• SMILES: CC(C)(CO)N1CCC(C(NS(C)(=O)=O)N2Cc3c(cnc4c3ccn4S(=O)(=O)c3ccccc3)N2)CC1
• InChI: InChI=1S/C25H34N6O5S2/c1-25(2,17-32)29-12-9-18(10-13-29)23(28-37(3,33)34)30-16-21-20-11-14-31(24(20)26-15-22(21)27-30)38(35,36)19-7-5-4-6-8-19/h4-8,11,14-15,18,23,27-28,32H,9-10,12-13,16-17H2,1-3H3
• InChIKey: RCNULFYMIIWNOK-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 136.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.72
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-(1-hydroxy-2-methylpropan-2-yl)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-(1-hydroxy-2-methylpropan-2-yl)piperidin-4-yl]methyl]methanesulfonamide (CID 67351281) is N-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[1-(1-hydroxy-2-methylpropan-2-yl)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-(1-hydroxy-2-methylpropan-2-yl)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-(1-hydroxy-2-methylpropan-2-yl)piperidin-4-yl]methyl]methanesulfonamide is CC(C)(CO)N1CCC(C(NS(C)(=O)=O)N2Cc3c(cnc4c3ccn4S(=O)(=O)c3ccccc3)N2)CC1.

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-(1-hydroxy-2-methylpropan-2-yl)piperidin-4-yl]methyl]methanesulfonamide?

The InChIKey is RCNULFYMIIWNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O5S2/c1-25(2,17-32)29-12-9-18(10-13-29)23(28-37(3,33)34)30-16-21-20-11-14-31(24(20)26-15-22(21)27-30)38(35,36)19-7-5-4-6-8-19/h4-8,11,14-15,18,23,27-28,32H,9-10,12-13,16-17H2,1-3H3.

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-(1-hydroxy-2-methylpropan-2-yl)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-(1-hydroxy-2-methylpropan-2-yl)piperidin-4-yl]methyl]methanesulfonamide has a molecular weight of 562.72 g/mol, XLogP of 1.77, 8 rotatable bonds, 3 hydrogen bond donors, and 10 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-(1-hydroxy-2-methylpropan-2-yl)piperidin-4-yl]methyl]methanesulfonamide is sourced from PubChem (CID 67351281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).