4-methyl-N-[(1S,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzenesulfonamide

C24H32N4O3S — CID 163120313

About 4-methyl-N-[(1S,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzenesulfonamide

4-methyl-N-[(1S,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzenesulfonamide (PubChem CID 163120313) has the molecular formula C24H32N4O3S and a molecular weight of 456.61 g/mol. Its IUPAC name is 4-methyl-N-[(1S,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-methyl-N-[(1S,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzenesulfonamide
• PubChem CID: 163120313
• Molecular Formula: C24H32N4O3S
• Molecular Weight: 456.61 g/mol
• Exact Mass: 456.22
• IUPAC Name: 4-methyl-N-[(1S,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzenesulfonamide
• SMILES: Cc1ccc(S(=O)(=O)Nc2ccc(=O)n3c2[C@H]2C[C@@H](CN(C4CCN(C)CC4)C2)C3)cc1
• InChI: InChI=1S/C24H32N4O3S/c1-17-3-5-21(6-4-17)32(30,31)25-22-7-8-23(29)28-15-18-13-19(24(22)28)16-27(14-18)20-9-11-26(2)12-10-20/h3-8,18-20,25H,9-16H2,1-2H3/t18-,19-/m0/s1
• InChIKey: BHHCHXXBMMGCIA-OALUTQOASA-N
• XLogP: 2.47
• TPSA: 74.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.61
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(1S,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzenesulfonamide?

The IUPAC name of 4-methyl-N-[(1S,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzenesulfonamide (CID 163120313) is 4-methyl-N-[(1S,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzenesulfonamide.

What is the SMILES notation for 4-methyl-N-[(1S,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzenesulfonamide?

The canonical SMILES for 4-methyl-N-[(1S,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(=O)n3c2[C@H]2C[C@@H](CN(C4CCN(C)CC4)C2)C3)cc1.

What is the InChIKey of 4-methyl-N-[(1S,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzenesulfonamide?

The InChIKey is BHHCHXXBMMGCIA-OALUTQOASA-N. The full InChI is InChI=1S/C24H32N4O3S/c1-17-3-5-21(6-4-17)32(30,31)25-22-7-8-23(29)28-15-18-13-19(24(22)28)16-27(14-18)20-9-11-26(2)12-10-20/h3-8,18-20,25H,9-16H2,1-2H3/t18-,19-/m0/s1.

What are the key properties of 4-methyl-N-[(1S,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzenesulfonamide?

4-methyl-N-[(1S,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzenesulfonamide has a molecular weight of 456.61 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[(1S,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzenesulfonamide is sourced from PubChem (CID 163120313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).