2-methoxy-N-[2-methyl-6-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide

C25H30N6O4S — CID 155512187

About 2-methoxy-N-[2-methyl-6-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide

2-methoxy-N-[2-methyl-6-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide (PubChem CID 155512187) has the molecular formula C25H30N6O4S and a molecular weight of 510.62 g/mol. Its IUPAC name is 2-methoxy-N-[2-methyl-6-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2-methoxy-N-[2-methyl-6-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide
• PubChem CID: 155512187
• Molecular Formula: C25H30N6O4S
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.20
• IUPAC Name: 2-methoxy-N-[2-methyl-6-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide
• SMILES: COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(NCCN4CCN(C)CC4)nc13)C(=O)N2C
• InChI: InChI=1S/C25H30N6O4S/c1-29-12-14-31(15-13-29)11-10-26-22-16-17-23-19(30(2)25(17)32)9-8-18(24(23)27-22)28-36(33,34)21-7-5-4-6-20(21)35-3/h4-9,16,28H,10-15H2,1-3H3,(H,26,27)
• InChIKey: BZTKFLVEEALJFD-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 107.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[2-methyl-6-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide?

The IUPAC name of 2-methoxy-N-[2-methyl-6-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide (CID 155512187) is 2-methoxy-N-[2-methyl-6-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide.

What is the SMILES notation for 2-methoxy-N-[2-methyl-6-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide?

The canonical SMILES for 2-methoxy-N-[2-methyl-6-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide is COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(NCCN4CCN(C)CC4)nc13)C(=O)N2C.

What is the InChIKey of 2-methoxy-N-[2-methyl-6-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide?

The InChIKey is BZTKFLVEEALJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O4S/c1-29-12-14-31(15-13-29)11-10-26-22-16-17-23-19(30(2)25(17)32)9-8-18(24(23)27-22)28-36(33,34)21-7-5-4-6-20(21)35-3/h4-9,16,28H,10-15H2,1-3H3,(H,26,27).

What are the key properties of 2-methoxy-N-[2-methyl-6-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide?

2-methoxy-N-[2-methyl-6-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide has a molecular weight of 510.62 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-N-[2-methyl-6-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide is sourced from PubChem (CID 155512187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).