N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide

C25H28N6O4S2 — CID 58009845

About N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide

N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide (PubChem CID 58009845) has the molecular formula C25H28N6O4S2 and a molecular weight of 540.67 g/mol. Its IUPAC name is N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide
• PubChem CID: 58009845
• Molecular Formula: C25H28N6O4S2
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.16
• IUPAC Name: N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc(C45CCC(NS(=O)(=O)C6CC6)(CC4)CC5)n23)cc1
• InChI: InChI=1S/C25H28N6O4S2/c1-17-2-4-19(5-3-17)37(34,35)30-15-8-20-22(30)26-16-21-27-28-23(31(20)21)24-9-12-25(13-10-24,14-11-24)29-36(32,33)18-6-7-18/h2-5,8,15-16,18,29H,6-7,9-14H2,1H3
• InChIKey: XCLJABDHVRDLSO-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 128.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide?

The IUPAC name of N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide (CID 58009845) is N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide.

What is the SMILES notation for N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide?

The canonical SMILES for N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc(C45CCC(NS(=O)(=O)C6CC6)(CC4)CC5)n23)cc1.

What is the InChIKey of N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide?

The InChIKey is XCLJABDHVRDLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O4S2/c1-17-2-4-19(5-3-17)37(34,35)30-15-8-20-22(30)26-16-21-27-28-23(31(20)21)24-9-12-25(13-10-24,14-11-24)29-36(32,33)18-6-7-18/h2-5,8,15-16,18,29H,6-7,9-14H2,1H3.

What are the key properties of N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide?

N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide has a molecular weight of 540.67 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide is sourced from PubChem (CID 58009845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).