3-chloro-N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]benzenesulfonamide;N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]benzenesulfonamide;N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]pyridine-3-sulfonamide

C80H82ClN19O9S6 — CID 157498446

About 3-chloro-N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]benzenesulfonamide;N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]benzenesulfonamide;N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]pyridine-3-sulfonamide

3-chloro-N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]benzenesulfonamide;N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]benzenesulfonamide;N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]pyridine-3-sulfonamide (PubChem CID 157498446) has the molecular formula C80H82ClN19O9S6 and a molecular weight of 1681.51 g/mol. Its IUPAC name is 3-chloro-N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]benzenesulfonamide;N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]benzenesulfonamide;N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]pyridine-3-sulfonamide.

Molecular Properties

• Compound Name: 3-chloro-N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]benzenesulfonamide;N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]benzenesulfonamide;N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]pyridine-3-sulfonamide
• PubChem CID: 157498446
• Molecular Formula: C80H82ClN19O9S6
• Molecular Weight: 1681.51 g/mol
• Exact Mass: 1679.46
• IUPAC Name: 3-chloro-N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]benzenesulfonamide;N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]benzenesulfonamide;N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]pyridine-3-sulfonamide
• SMILES: [H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(CNS(=O)(=O)c3cccc(Cl)c3)cc2)Nc2cccc1c2.[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(CNS(=O)(=O)c3ccccc3)cc2)Nc2cccc1c2.[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(CNS(=O)(=O)c3cccnc3)cc2)Nc2cccc1c2
• InChI: InChI=1S/C27H27ClN6O3S2.C27H28N6O3S2.C26H27N7O3S2/c28-21-5-3-8-24(15-21)39(36,37)32-17-19-9-11-20(12-10-19)25-18-31-27-33-22-6-4-7-23(16-22)38(29,35)14-2-1-13-30-26(25)34-27;28-37(34)16-5-4-15-29-26-25(19-30-27(33-26)32-22-7-6-10-24(37)17-22)21-13-11-20(12-14-21)18-31-38(35,36)23-8-2-1-3-9-23;27-37(34)14-2-1-13-29-25-24(18-30-26(33-25)32-21-5-3-6-22(37)15-21)20-10-8-19(9-11-20)16-31-38(35,36)23-7-4-12-28-17-23/h3-12,15-16,18,29,32H,1-2,13-14,17H2,(H2,30,31,33,34);1-3,6-14,17,19,28,31H,4-5,15-16,18H2,(H2,29,30,32,33);3-12,15,17-18,27,31H,1-2,13-14,16H2,(H2,29,30,32,33)
• InChIKey: BYCQPIAJMUZMQG-UHFFFAOYSA-N
• XLogP: 14.98
• TPSA: 423.68 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 25
• Rotatable Bonds: 15
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1681.51
LogP ≤ 5	14.98
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]benzenesulfonamide;N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]benzenesulfonamide;N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]pyridine-3-sulfonamide?

The IUPAC name of 3-chloro-N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]benzenesulfonamide;N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]benzenesulfonamide;N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]pyridine-3-sulfonamide (CID 157498446) is 3-chloro-N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]benzenesulfonamide;N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]benzenesulfonamide;N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]pyridine-3-sulfonamide.

What is the SMILES notation for 3-chloro-N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]benzenesulfonamide;N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]benzenesulfonamide;N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]pyridine-3-sulfonamide?

The canonical SMILES for 3-chloro-N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]benzenesulfonamide;N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]benzenesulfonamide;N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]pyridine-3-sulfonamide is [H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(CNS(=O)(=O)c3cccc(Cl)c3)cc2)Nc2cccc1c2.[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(CNS(=O)(=O)c3ccccc3)cc2)Nc2cccc1c2.[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(CNS(=O)(=O)c3cccnc3)cc2)Nc2cccc1c2.

What is the InChIKey of 3-chloro-N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]benzenesulfonamide;N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]benzenesulfonamide;N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]pyridine-3-sulfonamide?

The InChIKey is BYCQPIAJMUZMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O3S2.C27H28N6O3S2.C26H27N7O3S2/c28-21-5-3-8-24(15-21)39(36,37)32-17-19-9-11-20(12-10-19)25-18-31-27-33-22-6-4-7-23(16-22)38(29,35)14-2-1-13-30-26(25)34-27;28-37(34)16-5-4-15-29-26-25(19-30-27(33-26)32-22-7-6-10-24(37)17-22)21-13-11-20(12-14-21)18-31-38(35,36)23-8-2-1-3-9-23;27-37(34)14-2-1-13-29-25-24(18-30-26(33-25)32-21-5-3-6-22(37)15-21)20-10-8-19(9-11-20)16-31-38(35,36)23-7-4-12-28-17-23/h3-12,15-16,18,29,32H,1-2,13-14,17H2,(H2,30,31,33,34);1-3,6-14,17,19,28,31H,4-5,15-16,18H2,(H2,29,30,32,33);3-12,15,17-18,27,31H,1-2,13-14,16H2,(H2,29,30,32,33).

What are the key properties of 3-chloro-N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]benzenesulfonamide;N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]benzenesulfonamide;N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]pyridine-3-sulfonamide?

3-chloro-N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]benzenesulfonamide;N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]benzenesulfonamide;N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]pyridine-3-sulfonamide has a molecular weight of 1681.51 g/mol, XLogP of 14.98, 15 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]benzenesulfonamide;N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]benzenesulfonamide;N-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]pyridine-3-sulfonamide is sourced from PubChem (CID 157498446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).