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]bicyclo[2.2.2]octan-1-amine;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]pyrrolidine-1-sulfonamide;N-[4-(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]pyrrolidine-1-sulfonamide

C67H80N20O8S4 — CID 157094082

About 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]bicyclo[2.2.2]octan-1-amine;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]pyrrolidine-1-sulfonamide;N-[4-(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]pyrrolidine-1-sulfonamide

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]bicyclo[2.2.2]octan-1-amine;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]pyrrolidine-1-sulfonamide;N-[4-(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]pyrrolidine-1-sulfonamide (PubChem CID 157094082) has the molecular formula C67H80N20O8S4 and a molecular weight of 1421.78 g/mol. Its IUPAC name is 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]bicyclo[2.2.2]octan-1-amine;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]pyrrolidine-1-sulfonamide;N-[4-(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]pyrrolidine-1-sulfonamide.

Molecular Properties

• Compound Name: 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]bicyclo[2.2.2]octan-1-amine;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]pyrrolidine-1-sulfonamide;N-[4-(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]pyrrolidine-1-sulfonamide
• PubChem CID: 157094082
• Molecular Formula: C67H80N20O8S4
• Molecular Weight: 1421.78 g/mol
• Exact Mass: 1420.54
• IUPAC Name: 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]bicyclo[2.2.2]octan-1-amine;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]pyrrolidine-1-sulfonamide;N-[4-(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]pyrrolidine-1-sulfonamide
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc(C45CCC(N)(CC4)CC5)n23)cc1.Cc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc(C45CCC(NS(=O)(=O)N6CCCC6)(CC4)CC5)n23)cc1.O=S(=O)(NC12CCC(c3nnc4cnc5[nH]ccc5n34)(CC1)CC2)N1CCCC1
• InChI: InChI=1S/C26H31N7O4S2.C22H24N6O2S.C19H25N7O2S/c1-19-4-6-20(7-5-19)38(34,35)32-17-8-21-23(32)27-18-22-28-29-24(33(21)22)25-9-12-26(13-10-25,14-11-25)30-39(36,37)31-15-2-3-16-31;1-15-2-4-16(5-3-15)31(29,30)27-13-6-17-19(27)24-14-18-25-26-20(28(17)18)21-7-10-22(23,11-8-21)12-9-21;27-29(28,25-11-1-2-12-25)24-19-7-4-18(5-8-19,6-9-19)17-23-22-15-13-21-16-14(26(15)17)3-10-20-16/h4-8,17-18,30H,2-3,9-16H2,1H3;2-6,13-14H,7-12,23H2,1H3;3,10,13,20,24H,1-2,4-9,11-12H2
• InChIKey: AEZRXRISSIDZDF-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 348.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 13
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1421.78
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 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]bicyclo[2.2.2]octan-1-amine;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]pyrrolidine-1-sulfonamide;N-[4-(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]pyrrolidine-1-sulfonamide?

The IUPAC name of 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]bicyclo[2.2.2]octan-1-amine;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]pyrrolidine-1-sulfonamide;N-[4-(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]pyrrolidine-1-sulfonamide (CID 157094082) is 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]bicyclo[2.2.2]octan-1-amine;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]pyrrolidine-1-sulfonamide;N-[4-(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]pyrrolidine-1-sulfonamide.

What is the SMILES notation for 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]bicyclo[2.2.2]octan-1-amine;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]pyrrolidine-1-sulfonamide;N-[4-(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]pyrrolidine-1-sulfonamide?

The canonical SMILES for 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]bicyclo[2.2.2]octan-1-amine;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]pyrrolidine-1-sulfonamide;N-[4-(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]pyrrolidine-1-sulfonamide is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc(C45CCC(N)(CC4)CC5)n23)cc1.Cc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc(C45CCC(NS(=O)(=O)N6CCCC6)(CC4)CC5)n23)cc1.O=S(=O)(NC12CCC(c3nnc4cnc5[nH]ccc5n34)(CC1)CC2)N1CCCC1.

What is the InChIKey of 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]bicyclo[2.2.2]octan-1-amine;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]pyrrolidine-1-sulfonamide;N-[4-(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]pyrrolidine-1-sulfonamide?

The InChIKey is AEZRXRISSIDZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O4S2.C22H24N6O2S.C19H25N7O2S/c1-19-4-6-20(7-5-19)38(34,35)32-17-8-21-23(32)27-18-22-28-29-24(33(21)22)25-9-12-26(13-10-25,14-11-25)30-39(36,37)31-15-2-3-16-31;1-15-2-4-16(5-3-15)31(29,30)27-13-6-17-19(27)24-14-18-25-26-20(28(17)18)21-7-10-22(23,11-8-21)12-9-21;27-29(28,25-11-1-2-12-25)24-19-7-4-18(5-8-19,6-9-19)17-23-22-15-13-21-16-14(26(15)17)3-10-20-16/h4-8,17-18,30H,2-3,9-16H2,1H3;2-6,13-14H,7-12,23H2,1H3;3,10,13,20,24H,1-2,4-9,11-12H2.

What are the key properties of 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]bicyclo[2.2.2]octan-1-amine;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]pyrrolidine-1-sulfonamide;N-[4-(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]pyrrolidine-1-sulfonamide?

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]bicyclo[2.2.2]octan-1-amine;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]pyrrolidine-1-sulfonamide;N-[4-(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]pyrrolidine-1-sulfonamide has a molecular weight of 1421.78 g/mol, XLogP of 7.71, 13 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 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]bicyclo[2.2.2]octan-1-amine;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]pyrrolidine-1-sulfonamide;N-[4-(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]pyrrolidine-1-sulfonamide is sourced from PubChem (CID 157094082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).