ethyl 4-(2-benzylsulfonyloxyphenyl)piperazine-1-carboxylate

C20H24N2O5S — CID 141015494

IUPACethyl 4-(2-benzylsulfonyloxyphenyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccccc2OS(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C20H24N2O5S/c1-2-26-20(23)22-14-12-21(13-15-22)18-10-6-7-11-19(18)27-28(24,25)16-17-8-4-3-5-9-17/h3-11H,2,12-16H2,1H3
InChIKeyYPZWDFSBUQIFAV-UHFFFAOYSA-N
MW404.49 g/mol
LogP2.87
Rot. Bonds6

About ethyl 4-(2-benzylsulfonyloxyphenyl)piperazine-1-carboxylate

ethyl 4-(2-benzylsulfonyloxyphenyl)piperazine-1-carboxylate (PubChem CID 141015494) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is ethyl 4-(2-benzylsulfonyloxyphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-benzylsulfonyloxyphenyl)piperazine-1-carboxylate
PubChem CID141015494
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Nameethyl 4-(2-benzylsulfonyloxyphenyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccccc2OS(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C20H24N2O5S/c1-2-26-20(23)22-14-12-21(13-15-22)18-10-6-7-11-19(18)27-28(24,25)16-17-8-4-3-5-9-17/h3-11H,2,12-16H2,1H3
InChIKeyYPZWDFSBUQIFAV-UHFFFAOYSA-N
XLogP2.87
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetyl]piperazine-1-carboxylate
CID 108530741
ethyl 4-[2-(1-hydroxyethyl)phenyl]piperazine-1-carboxylate
CID 107877242
ethyl 4-[(2S)-2-(benzylsulfonylamino)propanoyl]piperazine-1-carboxylate
CID 110348540
benzyl 4-(2-hydroxyphenyl)piperazine-1-carboxylate
CID 19034142
benzyl 4-(2-aminophenyl)piperazine-1-carboxylate
CID 118318710
ethyl 4-(3-chloro-2-formylphenyl)piperazine-1-carboxylate
CID 107877137
4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 4605707
ethyl 4-(2-amino-3-pyridinyl)piperazine-1-carboxylate
CID 107876769
1-benzylsulfonyl-4-(2-methoxyphenyl)piperazine
CID 669263
[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl] trifluoromethanesulfonate
CID 10949257
4-[2-(4-ethoxy-4-oxobutoxy)phenyl]piperazine-1-carboxylic acid
CID 67053278
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-benzylsulfonyloxyphenyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(2-benzylsulfonyloxyphenyl)piperazine-1-carboxylate (CID 141015494) is ethyl 4-(2-benzylsulfonyloxyphenyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-benzylsulfonyloxyphenyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(2-benzylsulfonyloxyphenyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccccc2OS(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of ethyl 4-(2-benzylsulfonyloxyphenyl)piperazine-1-carboxylate?
The InChIKey is YPZWDFSBUQIFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-2-26-20(23)22-14-12-21(13-15-22)18-10-6-7-11-19(18)27-28(24,25)16-17-8-4-3-5-9-17/h3-11H,2,12-16H2,1H3.
What are the key properties of ethyl 4-(2-benzylsulfonyloxyphenyl)piperazine-1-carboxylate?
ethyl 4-(2-benzylsulfonyloxyphenyl)piperazine-1-carboxylate has a molecular weight of 404.49 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-benzylsulfonyloxyphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 141015494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).