dimethyl-[[2-[(1R,9R)-6-oxo-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]methyl]azanium

C24H28N3O3S2+ — CID 11885253

About dimethyl-[[2-[(1R,9R)-6-oxo-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]methyl]azanium

dimethyl-[[2-[(1R,9R)-6-oxo-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]methyl]azanium (PubChem CID 11885253) has the molecular formula C24H28N3O3S2+ and a molecular weight of 470.64 g/mol. Its IUPAC name is dimethyl-[[2-[(1R,9R)-6-oxo-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]methyl]azanium.

Molecular Properties

• Compound Name: dimethyl-[[2-[(1R,9R)-6-oxo-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]methyl]azanium
• PubChem CID: 11885253
• Molecular Formula: C24H28N3O3S2+
• Molecular Weight: 470.64 g/mol
• Exact Mass: 470.16
• IUPAC Name: dimethyl-[[2-[(1R,9R)-6-oxo-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]methyl]azanium
• SMILES: C[NH+](C)Cc1ccccc1-c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(S(=O)(=O)c2cccs2)C1
• InChI: InChI=1S/C24H27N3O3S2/c1-25(2)15-18-6-3-4-7-20(18)21-9-10-22-19-12-17(14-27(22)24(21)28)13-26(16-19)32(29,30)23-8-5-11-31-23/h3-11,17,19H,12-16H2,1-2H3/p+1/t17-,19+/m0/s1
• InChIKey: ZSIOTKXHTNZIKX-PKOBYXMFSA-O
• XLogP: 2.03
• TPSA: 63.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.64
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of dimethyl-[[2-[(1R,9R)-6-oxo-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]methyl]azanium?

The IUPAC name of dimethyl-[[2-[(1R,9R)-6-oxo-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]methyl]azanium (CID 11885253) is dimethyl-[[2-[(1R,9R)-6-oxo-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]methyl]azanium.

What is the SMILES notation for dimethyl-[[2-[(1R,9R)-6-oxo-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]methyl]azanium?

The canonical SMILES for dimethyl-[[2-[(1R,9R)-6-oxo-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]methyl]azanium is C[NH+](C)Cc1ccccc1-c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(S(=O)(=O)c2cccs2)C1.

What is the InChIKey of dimethyl-[[2-[(1R,9R)-6-oxo-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]methyl]azanium?

The InChIKey is ZSIOTKXHTNZIKX-PKOBYXMFSA-O. The full InChI is InChI=1S/C24H27N3O3S2/c1-25(2)15-18-6-3-4-7-20(18)21-9-10-22-19-12-17(14-27(22)24(21)28)13-26(16-19)32(29,30)23-8-5-11-31-23/h3-11,17,19H,12-16H2,1-2H3/p+1/t17-,19+/m0/s1.

What are the key properties of dimethyl-[[2-[(1R,9R)-6-oxo-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]methyl]azanium?

dimethyl-[[2-[(1R,9R)-6-oxo-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]methyl]azanium has a molecular weight of 470.64 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl-[[2-[(1R,9R)-6-oxo-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]methyl]azanium is sourced from PubChem (CID 11885253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).