1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium

C17H24FN2O2S+ — CID 6593194

IUPAC1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
SMILESO=S(=O)(c1ccc(F)cc1)N1CC[NH+]([C@H]2C[C@H]3CC[C@@H]2C3)CC1
InChIInChI=1S/C17H23FN2O2S/c18-15-3-5-16(6-4-15)23(21,22)20-9-7-19(8-10-20)17-12-13-1-2-14(17)11-13/h3-6,13-14,17H,1-2,7-12H2/p+1/t13-,14+,17-/m0/s1
InChIKeyCWGZRJOVTJJOJA-VBQJREDUSA-O
MW339.46 g/mol
LogP0.90
Rot. Bonds3

About 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium

1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium (PubChem CID 6593194) has the molecular formula C17H24FN2O2S+ and a molecular weight of 339.46 g/mol. Its IUPAC name is 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium.

Molecular Properties

Compound Name1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
PubChem CID6593194
Molecular FormulaC17H24FN2O2S+
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Name1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
SMILESO=S(=O)(c1ccc(F)cc1)N1CC[NH+]([C@H]2C[C@H]3CC[C@@H]2C3)CC1
InChIInChI=1S/C17H23FN2O2S/c18-15-3-5-16(6-4-15)23(21,22)20-9-7-19(8-10-20)17-12-13-1-2-14(17)11-13/h3-6,13-14,17H,1-2,7-12H2/p+1/t13-,14+,17-/m0/s1
InChIKeyCWGZRJOVTJJOJA-VBQJREDUSA-O
XLogP0.90
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium?
The IUPAC name of 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium (CID 6593194) is 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium.
What is the SMILES notation for 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium?
The canonical SMILES for 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium is O=S(=O)(c1ccc(F)cc1)N1CC[NH+]([C@H]2C[C@H]3CC[C@@H]2C3)CC1.
What is the InChIKey of 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium?
The InChIKey is CWGZRJOVTJJOJA-VBQJREDUSA-O. The full InChI is InChI=1S/C17H23FN2O2S/c18-15-3-5-16(6-4-15)23(21,22)20-9-7-19(8-10-20)17-12-13-1-2-14(17)11-13/h3-6,13-14,17H,1-2,7-12H2/p+1/t13-,14+,17-/m0/s1.
What are the key properties of 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium?
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium has a molecular weight of 339.46 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium is sourced from PubChem (CID 6593194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).