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

C21H23N7O4S2 — CID 146552248

About 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

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 146552248) has the molecular formula C21H23N7O4S2 and a molecular weight of 501.59 g/mol. Its IUPAC name is 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: 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: 146552248
• Molecular Formula: C21H23N7O4S2
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.13
• IUPAC Name: 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
• InChI: InChI=1S/C21H23N7O4S2/c1-25-16-7-12-33-18(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/h3-7,12-13,30H,8-11H2,1-2H3,(H,22,23,24)
• InChIKey: DQBZZMFITJFKGJ-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 122.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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 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 146552248) is 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 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 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.

What is the InChIKey of 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 DQBZZMFITJFKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O4S2/c1-25-16-7-12-33-18(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/h3-7,12-13,30H,8-11H2,1-2H3,(H,22,23,24).

What are the key properties of 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?

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 501.59 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 146552248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).