2-benzyl-4-(4-methoxyphenyl)-1-methylsulfonylpiperazine;5-oxabicyclo[2.1.1]hexane

C24H32N2O4S — CID 67272644

IUPAC2-benzyl-4-(4-methoxyphenyl)-1-methylsulfonylpiperazine;5-oxabicyclo[2.1.1]hexane
SMILESC1CC2CC1O2.COc1ccc(N2CCN(S(C)(=O)=O)C(Cc3ccccc3)C2)cc1
InChIInChI=1S/C19H24N2O3S.C5H8O/c1-24-19-10-8-17(9-11-19)20-12-13-21(25(2,22)23)18(15-20)14-16-6-4-3-5-7-16;1-2-5-3-4(1)6-5/h3-11,18H,12-15H2,1-2H3;4-5H,1-3H2
InChIKeyFEKCKDOKXZLSQV-UHFFFAOYSA-N
MW444.60 g/mol
LogP3.33
Rot. Bonds5

About 2-benzyl-4-(4-methoxyphenyl)-1-methylsulfonylpiperazine;5-oxabicyclo[2.1.1]hexane

2-benzyl-4-(4-methoxyphenyl)-1-methylsulfonylpiperazine;5-oxabicyclo[2.1.1]hexane (PubChem CID 67272644) has the molecular formula C24H32N2O4S and a molecular weight of 444.60 g/mol. Its IUPAC name is 2-benzyl-4-(4-methoxyphenyl)-1-methylsulfonylpiperazine;5-oxabicyclo[2.1.1]hexane.

Molecular Properties

Compound Name2-benzyl-4-(4-methoxyphenyl)-1-methylsulfonylpiperazine;5-oxabicyclo[2.1.1]hexane
PubChem CID67272644
Molecular FormulaC24H32N2O4S
Molecular Weight444.60 g/mol
Exact Mass444.21
IUPAC Name2-benzyl-4-(4-methoxyphenyl)-1-methylsulfonylpiperazine;5-oxabicyclo[2.1.1]hexane
SMILESC1CC2CC1O2.COc1ccc(N2CCN(S(C)(=O)=O)C(Cc3ccccc3)C2)cc1
InChIInChI=1S/C19H24N2O3S.C5H8O/c1-24-19-10-8-17(9-11-19)20-12-13-21(25(2,22)23)18(15-20)14-16-6-4-3-5-7-16;1-2-5-3-4(1)6-5/h3-11,18H,12-15H2,1-2H3;4-5H,1-3H2
InChIKeyFEKCKDOKXZLSQV-UHFFFAOYSA-N
XLogP3.33
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-1-(4-methoxyphenyl)piperazine
CID 54503810
(2R)-2-benzyl-1-methylsulfonylpiperazine
CID 94990746
(5S)-5-benzyl-3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]imidazolidine-2,4-dione
CID 51565311
3-[5-[(3S)-3-benzyl-4-methylsulfonylpiperazin-1-yl]-1,3-benzoxazol-2-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
CID 167518763
4-[(3R)-3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 45073035
4-[3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 75088558
(2S)-2-benzyl-4-(8-methoxy-2-methylquinolin-5-yl)piperazine-1-sulfonamide
CID 58188971
2-benzyl-1-(2,5-dimethoxyphenyl)sulfonylpyrrolidine
CID 51335834
(3R)-1-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 28875717
2-benzyl-4-(4-methoxyphenyl)sulfonylmorpholine
CID 110643940
3-[1-(4-methoxyphenyl)pyrrolidin-3-yl]propanoic acid
CID 83981160
(2S,6R)-2,4-dibenzyl-6-[(4-methoxyphenyl)methyl]-1-phenylpiperazine
CID 102380045

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(4-methoxyphenyl)-1-methylsulfonylpiperazine;5-oxabicyclo[2.1.1]hexane?
The IUPAC name of 2-benzyl-4-(4-methoxyphenyl)-1-methylsulfonylpiperazine;5-oxabicyclo[2.1.1]hexane (CID 67272644) is 2-benzyl-4-(4-methoxyphenyl)-1-methylsulfonylpiperazine;5-oxabicyclo[2.1.1]hexane.
What is the SMILES notation for 2-benzyl-4-(4-methoxyphenyl)-1-methylsulfonylpiperazine;5-oxabicyclo[2.1.1]hexane?
The canonical SMILES for 2-benzyl-4-(4-methoxyphenyl)-1-methylsulfonylpiperazine;5-oxabicyclo[2.1.1]hexane is C1CC2CC1O2.COc1ccc(N2CCN(S(C)(=O)=O)C(Cc3ccccc3)C2)cc1.
What is the InChIKey of 2-benzyl-4-(4-methoxyphenyl)-1-methylsulfonylpiperazine;5-oxabicyclo[2.1.1]hexane?
The InChIKey is FEKCKDOKXZLSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3S.C5H8O/c1-24-19-10-8-17(9-11-19)20-12-13-21(25(2,22)23)18(15-20)14-16-6-4-3-5-7-16;1-2-5-3-4(1)6-5/h3-11,18H,12-15H2,1-2H3;4-5H,1-3H2.
What are the key properties of 2-benzyl-4-(4-methoxyphenyl)-1-methylsulfonylpiperazine;5-oxabicyclo[2.1.1]hexane?
2-benzyl-4-(4-methoxyphenyl)-1-methylsulfonylpiperazine;5-oxabicyclo[2.1.1]hexane has a molecular weight of 444.60 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(4-methoxyphenyl)-1-methylsulfonylpiperazine;5-oxabicyclo[2.1.1]hexane is sourced from PubChem (CID 67272644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).