ethyl 4-[(4-chlorophenyl)methylsulfonyl]piperazine-1-carboxylate

C14H19ClN2O4S — CID 18891289

IUPACethyl 4-[(4-chlorophenyl)methylsulfonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H19ClN2O4S/c1-2-21-14(18)16-7-9-17(10-8-16)22(19,20)11-12-3-5-13(15)6-4-12/h3-6H,2,7-11H2,1H3
InChIKeyMAGIYISSCJUALQ-UHFFFAOYSA-N
MW346.84 g/mol
LogP1.94
Rot. Bonds4

About ethyl 4-[(4-chlorophenyl)methylsulfonyl]piperazine-1-carboxylate

ethyl 4-[(4-chlorophenyl)methylsulfonyl]piperazine-1-carboxylate (PubChem CID 18891289) has the molecular formula C14H19ClN2O4S and a molecular weight of 346.84 g/mol. Its IUPAC name is ethyl 4-[(4-chlorophenyl)methylsulfonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-chlorophenyl)methylsulfonyl]piperazine-1-carboxylate
PubChem CID18891289
Molecular FormulaC14H19ClN2O4S
Molecular Weight346.84 g/mol
Exact Mass346.08
IUPAC Nameethyl 4-[(4-chlorophenyl)methylsulfonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H19ClN2O4S/c1-2-21-14(18)16-7-9-17(10-8-16)22(19,20)11-12-3-5-13(15)6-4-12/h3-6H,2,7-11H2,1H3
InChIKeyMAGIYISSCJUALQ-UHFFFAOYSA-N
XLogP1.94
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-chlorophenyl)methylsulfonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(4-chlorophenyl)methylsulfonyl]piperazine-1-carboxylate (CID 18891289) is ethyl 4-[(4-chlorophenyl)methylsulfonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(4-chlorophenyl)methylsulfonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(4-chlorophenyl)methylsulfonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of ethyl 4-[(4-chlorophenyl)methylsulfonyl]piperazine-1-carboxylate?
The InChIKey is MAGIYISSCJUALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O4S/c1-2-21-14(18)16-7-9-17(10-8-16)22(19,20)11-12-3-5-13(15)6-4-12/h3-6H,2,7-11H2,1H3.
What are the key properties of ethyl 4-[(4-chlorophenyl)methylsulfonyl]piperazine-1-carboxylate?
ethyl 4-[(4-chlorophenyl)methylsulfonyl]piperazine-1-carboxylate has a molecular weight of 346.84 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-chlorophenyl)methylsulfonyl]piperazine-1-carboxylate is sourced from PubChem (CID 18891289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).