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;13-[4-(4-hydroxypiperazin-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

C63H68N20O10S6 — CID 160594103

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;13-[4-(4-hydroxypiperazin-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;13-[4-(4-hydroxypiperazin-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 160594103) has the molecular formula C63H68N20O10S6 and a molecular weight of 1457.77 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;13-[4-(4-hydroxypiperazin-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;13-[4-(4-hydroxypiperazin-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: 160594103
• Molecular Formula: C63H68N20O10S6
• Molecular Weight: 1457.77 g/mol
• Exact Mass: 1456.38
• 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;13-[4-(4-hydroxypiperazin-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(S(=O)(=O)N4CCN(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.C21H23N7O4S2.C20H20N6O3S2/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;1-25-16-7-12-33-18(16)20(29)26(2)17-13-22-21(24-19(17)25)23-14-3-5-15(6-4-14)34(31,32)28-10-8-27(30)9-11-28;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/h4-8,13-14H,9-12H2,1-3H3,(H,23,24,25);3-7,12-13,30H,8-11H2,1-2H3,(H,22,23,24);5-11,13,24H,3-4H2,1-2H3,(H,21,22,23)
• InChIKey: RDKCIXMUNNJWGU-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 331.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 13
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1457.77
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

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;13-[4-(4-hydroxypiperazin-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;13-[4-(4-hydroxypiperazin-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 160594103) 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;13-[4-(4-hydroxypiperazin-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;13-[4-(4-hydroxypiperazin-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;13-[4-(4-hydroxypiperazin-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(S(=O)(=O)N4CCN(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;13-[4-(4-hydroxypiperazin-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 RDKCIXMUNNJWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O3S2.C21H23N7O4S2.C20H20N6O3S2/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;1-25-16-7-12-33-18(16)20(29)26(2)17-13-22-21(24-19(17)25)23-14-3-5-15(6-4-14)34(31,32)28-10-8-27(30)9-11-28;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/h4-8,13-14H,9-12H2,1-3H3,(H,23,24,25);3-7,12-13,30H,8-11H2,1-2H3,(H,22,23,24);5-11,13,24H,3-4H2,1-2H3,(H,21,22,23).

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;13-[4-(4-hydroxypiperazin-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;13-[4-(4-hydroxypiperazin-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 1457.77 g/mol, XLogP of 7.99, 13 rotatable bonds, 5 hydrogen bond donors, and 27 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;13-[4-(4-hydroxypiperazin-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 160594103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).