disodium;acetyl-[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]sulfonylazanide;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;[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]sulfonyl-propanoylazanide

C56H52N18Na2O11S6 — CID 167711316

About disodium;acetyl-[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]sulfonylazanide;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;[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]sulfonyl-propanoylazanide

disodium;acetyl-[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]sulfonylazanide;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;[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]sulfonyl-propanoylazanide (PubChem CID 167711316) has the molecular formula C56H52N18Na2O11S6 and a molecular weight of 1391.53 g/mol. Its IUPAC name is disodium;acetyl-[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]sulfonylazanide;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;[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]sulfonyl-propanoylazanide.

Molecular Properties

• Compound Name: disodium;acetyl-[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]sulfonylazanide;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;[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]sulfonyl-propanoylazanide
• PubChem CID: 167711316
• Molecular Formula: C56H52N18Na2O11S6
• Molecular Weight: 1391.53 g/mol
• Exact Mass: 1390.22
• IUPAC Name: disodium;acetyl-[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]sulfonylazanide;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;[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]sulfonyl-propanoylazanide
• SMILES: CC(=O)[N-]S(=O)(=O)c1ccc(Nc2ncc3c(n2)N(C)c2ccsc2C(=O)N3C)cc1.CCC(=O)[N-]S(=O)(=O)c1ccc(Nc2ncc3c(n2)N(C)c2ccsc2C(=O)N3C)cc1.CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21.[Na+].[Na+]
• InChI: InChI=1S/C20H20N6O4S2.C19H18N6O4S2.C17H16N6O3S2.2Na/c1-4-16(27)24-32(29,30)13-7-5-12(6-8-13)22-20-21-11-15-18(23-20)25(2)14-9-10-31-17(14)19(28)26(15)3;1-11(26)23-31(28,29)13-6-4-12(5-7-13)21-19-20-10-15-17(22-19)24(2)14-8-9-30-16(14)18(27)25(15)3;1-22-12-7-8-27-14(12)16(24)23(2)13-9-19-17(21-15(13)22)20-10-3-5-11(6-4-10)28(18,25)26;;/h5-11H,4H2,1-3H3,(H2,21,22,23,24,27);4-10H,1-3H3,(H2,20,21,22,23,26);3-9H,1-2H3,(H2,18,25,26)(H,19,20,21);;/q;;;2*+1/p-2
• InChIKey: ZWORGLCVOQZZHW-UHFFFAOYSA-L
• XLogP: 3.18
• TPSA: 374.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 12
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1391.53
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of disodium;acetyl-[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]sulfonylazanide;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;[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]sulfonyl-propanoylazanide?

The IUPAC name of disodium;acetyl-[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]sulfonylazanide;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;[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]sulfonyl-propanoylazanide (CID 167711316) is disodium;acetyl-[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]sulfonylazanide;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;[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]sulfonyl-propanoylazanide.

What is the SMILES notation for disodium;acetyl-[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]sulfonylazanide;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;[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]sulfonyl-propanoylazanide?

The canonical SMILES for disodium;acetyl-[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]sulfonylazanide;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;[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]sulfonyl-propanoylazanide is CC(=O)[N-]S(=O)(=O)c1ccc(Nc2ncc3c(n2)N(C)c2ccsc2C(=O)N3C)cc1.CCC(=O)[N-]S(=O)(=O)c1ccc(Nc2ncc3c(n2)N(C)c2ccsc2C(=O)N3C)cc1.CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21.[Na+].[Na+].

What is the InChIKey of disodium;acetyl-[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]sulfonylazanide;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;[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]sulfonyl-propanoylazanide?

The InChIKey is ZWORGLCVOQZZHW-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H20N6O4S2.C19H18N6O4S2.C17H16N6O3S2.2Na/c1-4-16(27)24-32(29,30)13-7-5-12(6-8-13)22-20-21-11-15-18(23-20)25(2)14-9-10-31-17(14)19(28)26(15)3;1-11(26)23-31(28,29)13-6-4-12(5-7-13)21-19-20-10-15-17(22-19)24(2)14-8-9-30-16(14)18(27)25(15)3;1-22-12-7-8-27-14(12)16(24)23(2)13-9-19-17(21-15(13)22)20-10-3-5-11(6-4-10)28(18,25)26;;/h5-11H,4H2,1-3H3,(H2,21,22,23,24,27);4-10H,1-3H3,(H2,20,21,22,23,26);3-9H,1-2H3,(H2,18,25,26)(H,19,20,21);;/q;;;2*+1/p-2.

What are the key properties of disodium;acetyl-[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]sulfonylazanide;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;[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]sulfonyl-propanoylazanide?

disodium;acetyl-[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]sulfonylazanide;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;[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]sulfonyl-propanoylazanide has a molecular weight of 1391.53 g/mol, XLogP of 3.18, 12 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;acetyl-[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]sulfonylazanide;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;[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]sulfonyl-propanoylazanide is sourced from PubChem (CID 167711316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).