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

C19H23N3O5S2 — CID 7051439

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

N-[(1R,9R)-11-methylsulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-1-phenylmethanesulfonamide (PubChem CID 7051439) has the molecular formula C19H23N3O5S2 and a molecular weight of 437.54 g/mol. Its IUPAC name is N-[(1R,9R)-11-methylsulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-1-phenylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[(1R,9R)-11-methylsulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-1-phenylmethanesulfonamide
• PubChem CID: 7051439
• Molecular Formula: C19H23N3O5S2
• Molecular Weight: 437.54 g/mol
• Exact Mass: 437.11
• IUPAC Name: N-[(1R,9R)-11-methylsulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-1-phenylmethanesulfonamide
• SMILES: CS(=O)(=O)N1C[C@@H]2C[C@H](C1)c1ccc(NS(=O)(=O)Cc3ccccc3)c(=O)n1C2
• InChI: InChI=1S/C19H23N3O5S2/c1-28(24,25)21-10-15-9-16(12-21)18-8-7-17(19(23)22(18)11-15)20-29(26,27)13-14-5-3-2-4-6-14/h2-8,15-16,20H,9-13H2,1H3/t15-,16+/m0/s1
• InChIKey: DAAYJEMOXZNOPY-JKSUJKDBSA-N
• XLogP: 1.17
• TPSA: 105.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.54
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(1R,9R)-11-methylsulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-1-phenylmethanesulfonamide (CID 7051439) is N-[(1R,9R)-11-methylsulfonyl-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,9R)-11-methylsulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-1-phenylmethanesulfonamide?

The canonical SMILES for N-[(1R,9R)-11-methylsulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-1-phenylmethanesulfonamide is CS(=O)(=O)N1C[C@@H]2C[C@H](C1)c1ccc(NS(=O)(=O)Cc3ccccc3)c(=O)n1C2.

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

The InChIKey is DAAYJEMOXZNOPY-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H23N3O5S2/c1-28(24,25)21-10-15-9-16(12-21)18-8-7-17(19(23)22(18)11-15)20-29(26,27)13-14-5-3-2-4-6-14/h2-8,15-16,20H,9-13H2,1H3/t15-,16+/m0/s1.

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

N-[(1R,9R)-11-methylsulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-1-phenylmethanesulfonamide has a molecular weight of 437.54 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,9R)-11-methylsulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 7051439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).