(3-fluorophenyl)sulfonyl-[(1R,9S)-11-(1-methylpiperidin-1-ium-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]azanide

C23H29FN4O3S — CID 28990930

About (3-fluorophenyl)sulfonyl-[(1R,9S)-11-(1-methylpiperidin-1-ium-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]azanide

(3-fluorophenyl)sulfonyl-[(1R,9S)-11-(1-methylpiperidin-1-ium-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]azanide (PubChem CID 28990930) has the molecular formula C23H29FN4O3S and a molecular weight of 460.58 g/mol. Its IUPAC name is (3-fluorophenyl)sulfonyl-[(1R,9S)-11-(1-methylpiperidin-1-ium-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]azanide.

Molecular Properties

• Compound Name: (3-fluorophenyl)sulfonyl-[(1R,9S)-11-(1-methylpiperidin-1-ium-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]azanide
• PubChem CID: 28990930
• Molecular Formula: C23H29FN4O3S
• Molecular Weight: 460.58 g/mol
• Exact Mass: 460.19
• IUPAC Name: (3-fluorophenyl)sulfonyl-[(1R,9S)-11-(1-methylpiperidin-1-ium-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]azanide
• SMILES: C[NH+]1CCC(N2C[C@@H]3C[C@H](C2)c2ccc([N-]S(=O)(=O)c4cccc(F)c4)c(=O)n2C3)CC1
• InChI: InChI=1S/C23H28FN4O3S/c1-26-9-7-19(8-10-26)27-13-16-11-17(15-27)22-6-5-21(23(29)28(22)14-16)25-32(30,31)20-4-2-3-18(24)12-20/h2-6,12,16-17,19H,7-11,13-15H2,1H3/q-1/p+1/t16-,17+/m0/s1
• InChIKey: DZDAJWTWRWDZSV-DLBZAZTESA-O
• XLogP: 1.48
• TPSA: 77.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.58
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)sulfonyl-[(1R,9S)-11-(1-methylpiperidin-1-ium-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]azanide?

The IUPAC name of (3-fluorophenyl)sulfonyl-[(1R,9S)-11-(1-methylpiperidin-1-ium-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]azanide (CID 28990930) is (3-fluorophenyl)sulfonyl-[(1R,9S)-11-(1-methylpiperidin-1-ium-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]azanide.

What is the SMILES notation for (3-fluorophenyl)sulfonyl-[(1R,9S)-11-(1-methylpiperidin-1-ium-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]azanide?

The canonical SMILES for (3-fluorophenyl)sulfonyl-[(1R,9S)-11-(1-methylpiperidin-1-ium-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]azanide is C[NH+]1CCC(N2C[C@@H]3C[C@H](C2)c2ccc([N-]S(=O)(=O)c4cccc(F)c4)c(=O)n2C3)CC1.

What is the InChIKey of (3-fluorophenyl)sulfonyl-[(1R,9S)-11-(1-methylpiperidin-1-ium-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]azanide?

The InChIKey is DZDAJWTWRWDZSV-DLBZAZTESA-O. The full InChI is InChI=1S/C23H28FN4O3S/c1-26-9-7-19(8-10-26)27-13-16-11-17(15-27)22-6-5-21(23(29)28(22)14-16)25-32(30,31)20-4-2-3-18(24)12-20/h2-6,12,16-17,19H,7-11,13-15H2,1H3/q-1/p+1/t16-,17+/m0/s1.

What are the key properties of (3-fluorophenyl)sulfonyl-[(1R,9S)-11-(1-methylpiperidin-1-ium-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]azanide?

(3-fluorophenyl)sulfonyl-[(1R,9S)-11-(1-methylpiperidin-1-ium-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]azanide has a molecular weight of 460.58 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3-fluorophenyl)sulfonyl-[(1R,9S)-11-(1-methylpiperidin-1-ium-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]azanide is sourced from PubChem (CID 28990930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).