methyl 4-(2-phenylethylsulfonyl)piperazine-1-carboxylate

C14H20N2O4S — CID 110818523

IUPACmethyl 4-(2-phenylethylsulfonyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(S(=O)(=O)CCc2ccccc2)CC1
InChIInChI=1S/C14H20N2O4S/c1-20-14(17)15-8-10-16(11-9-15)21(18,19)12-7-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3
InChIKeyNPLCRHPMYAETRV-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.94
Rot. Bonds4

About methyl 4-(2-phenylethylsulfonyl)piperazine-1-carboxylate

methyl 4-(2-phenylethylsulfonyl)piperazine-1-carboxylate (PubChem CID 110818523) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is methyl 4-(2-phenylethylsulfonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-phenylethylsulfonyl)piperazine-1-carboxylate
PubChem CID110818523
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Namemethyl 4-(2-phenylethylsulfonyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(S(=O)(=O)CCc2ccccc2)CC1
InChIInChI=1S/C14H20N2O4S/c1-20-14(17)15-8-10-16(11-9-15)21(18,19)12-7-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3
InChIKeyNPLCRHPMYAETRV-UHFFFAOYSA-N
XLogP0.94
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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N-tert-butyl-4-(2-phenylethylsulfonyl)piperazine-1-carboxamide
CID 110811178
methyl 4-(2-phenylethyl)piperazine-1-carboxylate
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N-[2-(4-methylpiperazin-1-yl)sulfonylethyl]-3-phenylpropanamide
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CID 54916113
methyl 4-(3-phenylpropylcarbamoyl)piperazine-1-carboxylate
CID 118398412
1-pentyl-4-(2-phenylethylsulfonyl)piperazine
CID 113075151
4-(2-methoxyethylsulfonyl)-N-phenylpiperazine-1-carboxamide
CID 110346706
[4-(2-phenylethylsulfonyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 110364647
3-(4-methylpiperazin-1-yl)sulfonyl-N-(3-phenylpropyl)propanamide
CID 110343189
1-ethylsulfonyl-4-(3-phenylpropylsulfonyl)piperazine
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N-(2-phenylethyl)-3-pyrrolidin-1-ylsulfonylpropanamide
CID 110342521

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-phenylethylsulfonyl)piperazine-1-carboxylate?
The IUPAC name of methyl 4-(2-phenylethylsulfonyl)piperazine-1-carboxylate (CID 110818523) is methyl 4-(2-phenylethylsulfonyl)piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-(2-phenylethylsulfonyl)piperazine-1-carboxylate?
The canonical SMILES for methyl 4-(2-phenylethylsulfonyl)piperazine-1-carboxylate is COC(=O)N1CCN(S(=O)(=O)CCc2ccccc2)CC1.
What is the InChIKey of methyl 4-(2-phenylethylsulfonyl)piperazine-1-carboxylate?
The InChIKey is NPLCRHPMYAETRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-20-14(17)15-8-10-16(11-9-15)21(18,19)12-7-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3.
What are the key properties of methyl 4-(2-phenylethylsulfonyl)piperazine-1-carboxylate?
methyl 4-(2-phenylethylsulfonyl)piperazine-1-carboxylate has a molecular weight of 312.39 g/mol, XLogP of 0.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-phenylethylsulfonyl)piperazine-1-carboxylate is sourced from PubChem (CID 110818523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).