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

C17H23ClN2O2S — CID 7108898

IUPAC1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-chlorophenyl)sulfonylpiperazine
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCN([C@@H]2C[C@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C17H23ClN2O2S/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+/m0/s1
InChIKeyCYSHXVTZOQJHRF-GRDNDAEWSA-N
MW354.90 g/mol
LogP2.83
Rot. Bonds3

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

1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-chlorophenyl)sulfonylpiperazine (PubChem CID 7108898) has the molecular formula C17H23ClN2O2S and a molecular weight of 354.90 g/mol. Its IUPAC name is 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-chlorophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-chlorophenyl)sulfonylpiperazine
PubChem CID7108898
Molecular FormulaC17H23ClN2O2S
Molecular Weight354.90 g/mol
Exact Mass354.12
IUPAC Name1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-chlorophenyl)sulfonylpiperazine
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCN([C@@H]2C[C@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C17H23ClN2O2S/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+/m0/s1
InChIKeyCYSHXVTZOQJHRF-GRDNDAEWSA-N
XLogP2.83
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.90
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-chlorophenyl)sulfonylpiperazine
CID 11878975
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-(4-fluorophenyl)sulfonylpiperazine
CID 6942192
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 7325644
1-(2-bicyclo[2.2.1]heptanyl)-4-(4-tert-butylphenyl)sulfonyl-1,4-diazepane
CID 25191101
N-[4-[4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 11903190
1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-naphthalen-2-ylsulfonylpiperazine
CID 6551053
1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(4-chlorophenyl)methyl]piperazine
CID 50935549
1-(2-bicyclo[2.2.1]heptanyl)-4-(2-nitrophenyl)sulfonylpiperazine
CID 2902607
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 6359787
1-(4-chlorophenyl)sulfonyl-3-cyclopropylazetidine
CID 154870443
1-(2-bicyclo[2.2.1]heptanyl)-4-(3-chlorophenyl)piperazine
CID 6456424
1-(4-chlorophenyl)sulfonyl-4-(2,6-dichlorophenyl)sulfonylpiperazine
CID 35934098

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-chlorophenyl)sulfonylpiperazine?
The IUPAC name of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-chlorophenyl)sulfonylpiperazine (CID 7108898) is 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-chlorophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-chlorophenyl)sulfonylpiperazine?
The canonical SMILES for 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-chlorophenyl)sulfonylpiperazine is O=S(=O)(c1ccc(Cl)cc1)N1CCN([C@@H]2C[C@H]3CC[C@H]2C3)CC1.
What is the InChIKey of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-chlorophenyl)sulfonylpiperazine?
The InChIKey is CYSHXVTZOQJHRF-GRDNDAEWSA-N. The full InChI is InChI=1S/C17H23ClN2O2S/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+/m0/s1.
What are the key properties of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-chlorophenyl)sulfonylpiperazine?
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-chlorophenyl)sulfonylpiperazine has a molecular weight of 354.90 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-chlorophenyl)sulfonylpiperazine is sourced from PubChem (CID 7108898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).