acetic acid;[(1R,2R,4S)-2-benzyl-7-azabicyclo[2.2.1]heptan-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone

C22H33N3O5S — CID 154885962

IUPACacetic acid;[(1R,2R,4S)-2-benzyl-7-azabicyclo[2.2.1]heptan-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone
SMILESCC(=O)O.CCS(=O)(=O)N1CCN(C(=O)[C@]2(Cc3ccccc3)C[C@@H]3CC[C@H]2N3)CC1
InChIInChI=1S/C20H29N3O3S.C2H4O2/c1-2-27(25,26)23-12-10-22(11-13-23)19(24)20(14-16-6-4-3-5-7-16)15-17-8-9-18(20)21-17;1-2(3)4/h3-7,17-18,21H,2,8-15H2,1H3;1H3,(H,3,4)/t17-,18+,20+;/m0./s1
InChIKeyKSDUHUXHZCFUSZ-YNCAEKPRSA-N
MW451.59 g/mol
LogP1.32
Rot. Bonds5

About acetic acid;[(1R,2R,4S)-2-benzyl-7-azabicyclo[2.2.1]heptan-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone

acetic acid;[(1R,2R,4S)-2-benzyl-7-azabicyclo[2.2.1]heptan-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone (PubChem CID 154885962) has the molecular formula C22H33N3O5S and a molecular weight of 451.59 g/mol. Its IUPAC name is acetic acid;[(1R,2R,4S)-2-benzyl-7-azabicyclo[2.2.1]heptan-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Nameacetic acid;[(1R,2R,4S)-2-benzyl-7-azabicyclo[2.2.1]heptan-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone
PubChem CID154885962
Molecular FormulaC22H33N3O5S
Molecular Weight451.59 g/mol
Exact Mass451.21
IUPAC Nameacetic acid;[(1R,2R,4S)-2-benzyl-7-azabicyclo[2.2.1]heptan-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone
SMILESCC(=O)O.CCS(=O)(=O)N1CCN(C(=O)[C@]2(Cc3ccccc3)C[C@@H]3CC[C@H]2N3)CC1
InChIInChI=1S/C20H29N3O3S.C2H4O2/c1-2-27(25,26)23-12-10-22(11-13-23)19(24)20(14-16-6-4-3-5-7-16)15-17-8-9-18(20)21-17;1-2(3)4/h3-7,17-18,21H,2,8-15H2,1H3;1H3,(H,3,4)/t17-,18+,20+;/m0./s1
InChIKeyKSDUHUXHZCFUSZ-YNCAEKPRSA-N
XLogP1.32
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of acetic acid;[(1R,2R,4S)-2-benzyl-7-azabicyclo[2.2.1]heptan-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of acetic acid;[(1R,2R,4S)-2-benzyl-7-azabicyclo[2.2.1]heptan-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone (CID 154885962) is acetic acid;[(1R,2R,4S)-2-benzyl-7-azabicyclo[2.2.1]heptan-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for acetic acid;[(1R,2R,4S)-2-benzyl-7-azabicyclo[2.2.1]heptan-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for acetic acid;[(1R,2R,4S)-2-benzyl-7-azabicyclo[2.2.1]heptan-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone is CC(=O)O.CCS(=O)(=O)N1CCN(C(=O)[C@]2(Cc3ccccc3)C[C@@H]3CC[C@H]2N3)CC1.
What is the InChIKey of acetic acid;[(1R,2R,4S)-2-benzyl-7-azabicyclo[2.2.1]heptan-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone?
The InChIKey is KSDUHUXHZCFUSZ-YNCAEKPRSA-N. The full InChI is InChI=1S/C20H29N3O3S.C2H4O2/c1-2-27(25,26)23-12-10-22(11-13-23)19(24)20(14-16-6-4-3-5-7-16)15-17-8-9-18(20)21-17;1-2(3)4/h3-7,17-18,21H,2,8-15H2,1H3;1H3,(H,3,4)/t17-,18+,20+;/m0./s1.
What are the key properties of acetic acid;[(1R,2R,4S)-2-benzyl-7-azabicyclo[2.2.1]heptan-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone?
acetic acid;[(1R,2R,4S)-2-benzyl-7-azabicyclo[2.2.1]heptan-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone has a molecular weight of 451.59 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[(1R,2R,4S)-2-benzyl-7-azabicyclo[2.2.1]heptan-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 154885962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).