N-[(1R,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-1-phenylmethanesulfonamide

C24H32N4O3S — CID 7051413

About N-[(1R,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-1-phenylmethanesulfonamide

N-[(1R,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-1-phenylmethanesulfonamide (PubChem CID 7051413) has the molecular formula C24H32N4O3S and a molecular weight of 456.61 g/mol. Its IUPAC name is N-[(1R,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-1-phenylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[(1R,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-1-phenylmethanesulfonamide
• PubChem CID: 7051413
• Molecular Formula: C24H32N4O3S
• Molecular Weight: 456.61 g/mol
• Exact Mass: 456.22
• IUPAC Name: N-[(1R,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-1-phenylmethanesulfonamide
• SMILES: CN1CCC(N2C[C@@H]3C[C@H](C2)c2ccc(NS(=O)(=O)Cc4ccccc4)c(=O)n2C3)CC1
• InChI: InChI=1S/C24H32N4O3S/c1-26-11-9-21(10-12-26)27-14-19-13-20(16-27)23-8-7-22(24(29)28(23)15-19)25-32(30,31)17-18-5-3-2-4-6-18/h2-8,19-21,25H,9-17H2,1H3/t19-,20+/m0/s1
• InChIKey: PHMTVIIOHQMIFD-VQTJNVASSA-N
• XLogP: 2.30
• TPSA: 74.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.61
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1R,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-1-phenylmethanesulfonamide?

The IUPAC name of N-[(1R,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-1-phenylmethanesulfonamide (CID 7051413) is N-[(1R,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-1-phenylmethanesulfonamide.

What is the SMILES notation for N-[(1R,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-1-phenylmethanesulfonamide?

The canonical SMILES for N-[(1R,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-1-phenylmethanesulfonamide is CN1CCC(N2C[C@@H]3C[C@H](C2)c2ccc(NS(=O)(=O)Cc4ccccc4)c(=O)n2C3)CC1.

What is the InChIKey of N-[(1R,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-1-phenylmethanesulfonamide?

The InChIKey is PHMTVIIOHQMIFD-VQTJNVASSA-N. The full InChI is InChI=1S/C24H32N4O3S/c1-26-11-9-21(10-12-26)27-14-19-13-20(16-27)23-8-7-22(24(29)28(23)15-19)25-32(30,31)17-18-5-3-2-4-6-18/h2-8,19-21,25H,9-17H2,1H3/t19-,20+/m0/s1.

What are the key properties of N-[(1R,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-1-phenylmethanesulfonamide?

N-[(1R,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-1-phenylmethanesulfonamide has a molecular weight of 456.61 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 7051413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).