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

C17H23FN2O2S — CID 777535

IUPAC1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-(4-fluorophenyl)sulfonylpiperazine
SMILESO=S(=O)(c1ccc(F)cc1)N1CCN([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/t13-,14+,17+/m1/s1
InChIKeyCWGZRJOVTJJOJA-KEYYUXOJSA-N
MW338.45 g/mol
LogP2.32
Rot. Bonds3

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

1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-(4-fluorophenyl)sulfonylpiperazine (PubChem CID 777535) has the molecular formula C17H23FN2O2S and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-(4-fluorophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-(4-fluorophenyl)sulfonylpiperazine
PubChem CID777535
Molecular FormulaC17H23FN2O2S
Molecular Weight338.45 g/mol
Exact Mass338.15
IUPAC Name1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-(4-fluorophenyl)sulfonylpiperazine
SMILESO=S(=O)(c1ccc(F)cc1)N1CCN([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/t13-,14+,17+/m1/s1
InChIKeyCWGZRJOVTJJOJA-KEYYUXOJSA-N
XLogP2.32
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-(4-fluorophenyl)sulfonylpiperazine?
The IUPAC name of 1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-(4-fluorophenyl)sulfonylpiperazine (CID 777535) is 1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-(4-fluorophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-(4-fluorophenyl)sulfonylpiperazine?
The canonical SMILES for 1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-(4-fluorophenyl)sulfonylpiperazine is O=S(=O)(c1ccc(F)cc1)N1CCN([C@H]2C[C@@H]3CC[C@H]2C3)CC1.
What is the InChIKey of 1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-(4-fluorophenyl)sulfonylpiperazine?
The InChIKey is CWGZRJOVTJJOJA-KEYYUXOJSA-N. 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/t13-,14+,17+/m1/s1.
What are the key properties of 1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-(4-fluorophenyl)sulfonylpiperazine?
1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-(4-fluorophenyl)sulfonylpiperazine has a molecular weight of 338.45 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-(4-fluorophenyl)sulfonylpiperazine is sourced from PubChem (CID 777535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).