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

C17H25N2O2S+ — CID 11878969

IUPAC1-(benzenesulfonyl)-4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium
SMILESO=S(=O)(c1ccccc1)N1CC[NH+]([C@@H]2C[C@H]3CC[C@@H]2C3)CC1
InChIInChI=1S/C17H24N2O2S/c20-22(21,16-4-2-1-3-5-16)19-10-8-18(9-11-19)17-13-14-6-7-15(17)12-14/h1-5,14-15,17H,6-13H2/p+1/t14-,15+,17+/m0/s1
InChIKeyYGRLWPDLQHFGFO-ZMSDIMECSA-O
MW321.47 g/mol
LogP0.76
Rot. Bonds3

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

1-(benzenesulfonyl)-4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium (PubChem CID 11878969) has the molecular formula C17H25N2O2S+ and a molecular weight of 321.47 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium
PubChem CID11878969
Molecular FormulaC17H25N2O2S+
Molecular Weight321.47 g/mol
Exact Mass321.16
IUPAC Name1-(benzenesulfonyl)-4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium
SMILESO=S(=O)(c1ccccc1)N1CC[NH+]([C@@H]2C[C@H]3CC[C@@H]2C3)CC1
InChIInChI=1S/C17H24N2O2S/c20-22(21,16-4-2-1-3-5-16)19-10-8-18(9-11-19)17-13-14-6-7-15(17)12-14/h1-5,14-15,17H,6-13H2/p+1/t14-,15+,17+/m0/s1
InChIKeyYGRLWPDLQHFGFO-ZMSDIMECSA-O
XLogP0.76
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium?
The IUPAC name of 1-(benzenesulfonyl)-4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium (CID 11878969) is 1-(benzenesulfonyl)-4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium.
What is the SMILES notation for 1-(benzenesulfonyl)-4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium?
The canonical SMILES for 1-(benzenesulfonyl)-4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium is O=S(=O)(c1ccccc1)N1CC[NH+]([C@@H]2C[C@H]3CC[C@@H]2C3)CC1.
What is the InChIKey of 1-(benzenesulfonyl)-4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium?
The InChIKey is YGRLWPDLQHFGFO-ZMSDIMECSA-O. The full InChI is InChI=1S/C17H24N2O2S/c20-22(21,16-4-2-1-3-5-16)19-10-8-18(9-11-19)17-13-14-6-7-15(17)12-14/h1-5,14-15,17H,6-13H2/p+1/t14-,15+,17+/m0/s1.
What are the key properties of 1-(benzenesulfonyl)-4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium?
1-(benzenesulfonyl)-4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium has a molecular weight of 321.47 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium is sourced from PubChem (CID 11878969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).