N-cyclopropyl-4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonamide;2,9-dimethyl-13-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;N-[4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]phenyl]methanesulfonamide;13-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one

C82H87N25O13S8 — CID 162180155

About N-cyclopropyl-4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonamide;2,9-dimethyl-13-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;N-[4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]phenyl]methanesulfonamide;13-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one

N-cyclopropyl-4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonamide;2,9-dimethyl-13-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;N-[4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]phenyl]methanesulfonamide;13-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one (PubChem CID 162180155) has the molecular formula C82H87N25O13S8 and a molecular weight of 1887.30 g/mol. Its IUPAC name is N-cyclopropyl-4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonamide;2,9-dimethyl-13-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;N-[4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]phenyl]methanesulfonamide;13-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one.

Molecular Properties

• Compound Name: N-cyclopropyl-4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonamide;2,9-dimethyl-13-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;N-[4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]phenyl]methanesulfonamide;13-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
• PubChem CID: 162180155
• Molecular Formula: C82H87N25O13S8
• Molecular Weight: 1887.30 g/mol
• Exact Mass: 1885.47
• IUPAC Name: N-cyclopropyl-4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonamide;2,9-dimethyl-13-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;N-[4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]phenyl]methanesulfonamide;13-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
• SMILES: CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(NS(C)(=O)=O)cc3)ncc21.CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(=O)(=O)N4CCC(O)CC4)cc3)ncc21.CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(=O)(=O)NC4CC4)cc3)ncc21.CN1CCN(S(=O)(=O)c2ccc(Nc3ncc4c(n3)N(C)c3ccsc3C(=O)N4C)cc2)CC1
• InChI: InChI=1S/C22H25N7O3S2.C22H24N6O4S2.C20H20N6O3S2.C18H18N6O3S2/c1-26-9-11-29(12-10-26)34(31,32)16-6-4-15(5-7-16)24-22-23-14-18-20(25-22)27(2)17-8-13-33-19(17)21(30)28(18)3;1-26-17-9-12-33-19(17)21(30)27(2)18-13-23-22(25-20(18)26)24-14-3-5-16(6-4-14)34(31,32)28-10-7-15(29)8-11-28;1-25-15-9-10-30-17(15)19(27)26(2)16-11-21-20(23-18(16)25)22-12-5-7-14(8-6-12)31(28,29)24-13-3-4-13;1-23-13-8-9-28-15(13)17(25)24(2)14-10-19-18(21-16(14)23)20-11-4-6-12(7-5-11)22-29(3,26)27/h4-8,13-14H,9-12H2,1-3H3,(H,23,24,25);3-6,9,12-13,15,29H,7-8,10-11H2,1-2H3,(H,23,24,25);5-11,13,24H,3-4H2,1-2H3,(H,21,22,23);4-10,22H,1-3H3,(H,19,20,21)
• InChIKey: ZOXIRTVHFLZDDR-UHFFFAOYSA-N
• XLogP: 11.45
• TPSA: 436.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 34
• Rotatable Bonds: 17
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1887.30
LogP ≤ 5	11.45
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonamide;2,9-dimethyl-13-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;N-[4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]phenyl]methanesulfonamide;13-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?

The IUPAC name of N-cyclopropyl-4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonamide;2,9-dimethyl-13-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;N-[4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]phenyl]methanesulfonamide;13-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one (CID 162180155) is N-cyclopropyl-4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonamide;2,9-dimethyl-13-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;N-[4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]phenyl]methanesulfonamide;13-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one.

What is the SMILES notation for N-cyclopropyl-4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonamide;2,9-dimethyl-13-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;N-[4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]phenyl]methanesulfonamide;13-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?

The canonical SMILES for N-cyclopropyl-4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonamide;2,9-dimethyl-13-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;N-[4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]phenyl]methanesulfonamide;13-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one is CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(NS(C)(=O)=O)cc3)ncc21.CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(=O)(=O)N4CCC(O)CC4)cc3)ncc21.CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(=O)(=O)NC4CC4)cc3)ncc21.CN1CCN(S(=O)(=O)c2ccc(Nc3ncc4c(n3)N(C)c3ccsc3C(=O)N4C)cc2)CC1.

What is the InChIKey of N-cyclopropyl-4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonamide;2,9-dimethyl-13-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;N-[4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]phenyl]methanesulfonamide;13-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?

The InChIKey is ZOXIRTVHFLZDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O3S2.C22H24N6O4S2.C20H20N6O3S2.C18H18N6O3S2/c1-26-9-11-29(12-10-26)34(31,32)16-6-4-15(5-7-16)24-22-23-14-18-20(25-22)27(2)17-8-13-33-19(17)21(30)28(18)3;1-26-17-9-12-33-19(17)21(30)27(2)18-13-23-22(25-20(18)26)24-14-3-5-16(6-4-14)34(31,32)28-10-7-15(29)8-11-28;1-25-15-9-10-30-17(15)19(27)26(2)16-11-21-20(23-18(16)25)22-12-5-7-14(8-6-12)31(28,29)24-13-3-4-13;1-23-13-8-9-28-15(13)17(25)24(2)14-10-19-18(21-16(14)23)20-11-4-6-12(7-5-11)22-29(3,26)27/h4-8,13-14H,9-12H2,1-3H3,(H,23,24,25);3-6,9,12-13,15,29H,7-8,10-11H2,1-2H3,(H,23,24,25);5-11,13,24H,3-4H2,1-2H3,(H,21,22,23);4-10,22H,1-3H3,(H,19,20,21).

What are the key properties of N-cyclopropyl-4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonamide;2,9-dimethyl-13-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;N-[4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]phenyl]methanesulfonamide;13-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?

N-cyclopropyl-4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonamide;2,9-dimethyl-13-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;N-[4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]phenyl]methanesulfonamide;13-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one has a molecular weight of 1887.30 g/mol, XLogP of 11.45, 17 rotatable bonds, 7 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonamide;2,9-dimethyl-13-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;N-[4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]phenyl]methanesulfonamide;13-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one is sourced from PubChem (CID 162180155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).