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

C14H27N2O2S+ — CID 11860014

IUPAC1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-propylsulfonylpiperazin-1-ium
SMILESCCCS(=O)(=O)N1CC[NH+]([C@@H]2C[C@H]3CC[C@@H]2C3)CC1
InChIInChI=1S/C14H26N2O2S/c1-2-9-19(17,18)16-7-5-15(6-8-16)14-11-12-3-4-13(14)10-12/h12-14H,2-11H2,1H3/p+1/t12-,13+,14+/m0/s1
InChIKeyDCZUBCJPWUAHBS-BFHYXJOUSA-O
MW287.45 g/mol
LogP0.12
Rot. Bonds4

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

1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-propylsulfonylpiperazin-1-ium (PubChem CID 11860014) has the molecular formula C14H27N2O2S+ and a molecular weight of 287.45 g/mol. Its IUPAC name is 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-propylsulfonylpiperazin-1-ium.

Molecular Properties

Compound Name1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-propylsulfonylpiperazin-1-ium
PubChem CID11860014
Molecular FormulaC14H27N2O2S+
Molecular Weight287.45 g/mol
Exact Mass287.18
IUPAC Name1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-propylsulfonylpiperazin-1-ium
SMILESCCCS(=O)(=O)N1CC[NH+]([C@@H]2C[C@H]3CC[C@@H]2C3)CC1
InChIInChI=1S/C14H26N2O2S/c1-2-9-19(17,18)16-7-5-15(6-8-16)14-11-12-3-4-13(14)10-12/h12-14H,2-11H2,1H3/p+1/t12-,13+,14+/m0/s1
InChIKeyDCZUBCJPWUAHBS-BFHYXJOUSA-O
XLogP0.12
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-propylsulfonylpiperazin-1-ium?
The IUPAC name of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-propylsulfonylpiperazin-1-ium (CID 11860014) is 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-propylsulfonylpiperazin-1-ium.
What is the SMILES notation for 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-propylsulfonylpiperazin-1-ium?
The canonical SMILES for 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-propylsulfonylpiperazin-1-ium is CCCS(=O)(=O)N1CC[NH+]([C@@H]2C[C@H]3CC[C@@H]2C3)CC1.
What is the InChIKey of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-propylsulfonylpiperazin-1-ium?
The InChIKey is DCZUBCJPWUAHBS-BFHYXJOUSA-O. The full InChI is InChI=1S/C14H26N2O2S/c1-2-9-19(17,18)16-7-5-15(6-8-16)14-11-12-3-4-13(14)10-12/h12-14H,2-11H2,1H3/p+1/t12-,13+,14+/m0/s1.
What are the key properties of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-propylsulfonylpiperazin-1-ium?
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-propylsulfonylpiperazin-1-ium has a molecular weight of 287.45 g/mol, XLogP of 0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-propylsulfonylpiperazin-1-ium is sourced from PubChem (CID 11860014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).