ethyl 4-benzylsulfonylpiperazine-1-carboxylate

C14H20N2O4S — CID 646353

IUPACethyl 4-benzylsulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C14H20N2O4S/c1-2-20-14(17)15-8-10-16(11-9-15)21(18,19)12-13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3
InChIKeyFVPDYNTXRSMMOC-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.29
Rot. Bonds4

About ethyl 4-benzylsulfonylpiperazine-1-carboxylate

ethyl 4-benzylsulfonylpiperazine-1-carboxylate (PubChem CID 646353) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is ethyl 4-benzylsulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-benzylsulfonylpiperazine-1-carboxylate
PubChem CID646353
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Nameethyl 4-benzylsulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C14H20N2O4S/c1-2-20-14(17)15-8-10-16(11-9-15)21(18,19)12-13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3
InChIKeyFVPDYNTXRSMMOC-UHFFFAOYSA-N
XLogP1.29
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 ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-benzylsulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-benzylsulfonylpiperazine-1-carboxylate (CID 646353) is ethyl 4-benzylsulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-benzylsulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-benzylsulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of ethyl 4-benzylsulfonylpiperazine-1-carboxylate?
The InChIKey is FVPDYNTXRSMMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-2-20-14(17)15-8-10-16(11-9-15)21(18,19)12-13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3.
What are the key properties of ethyl 4-benzylsulfonylpiperazine-1-carboxylate?
ethyl 4-benzylsulfonylpiperazine-1-carboxylate has a molecular weight of 312.39 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-benzylsulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 646353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).