ethyl 4-[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]piperazine-1-carboxylate

C21H23ClN2O3S — CID 2896535

IUPACethyl 4-[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C21H23ClN2O3S/c1-2-27-21(26)24-13-11-23(12-14-24)20(25)17-5-3-16(4-6-17)15-28-19-9-7-18(22)8-10-19/h3-10H,2,11-15H2,1H3
InChIKeyDCCWNYJXGNAWRL-UHFFFAOYSA-N
MW418.95 g/mol
LogP4.55
Rot. Bonds5

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

ethyl 4-[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]piperazine-1-carboxylate (PubChem CID 2896535) has the molecular formula C21H23ClN2O3S and a molecular weight of 418.95 g/mol. Its IUPAC name is ethyl 4-[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]piperazine-1-carboxylate
PubChem CID2896535
Molecular FormulaC21H23ClN2O3S
Molecular Weight418.95 g/mol
Exact Mass418.11
IUPAC Nameethyl 4-[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C21H23ClN2O3S/c1-2-27-21(26)24-13-11-23(12-14-24)20(25)17-5-3-16(4-6-17)15-28-19-9-7-18(22)8-10-19/h3-10H,2,11-15H2,1H3
InChIKeyDCCWNYJXGNAWRL-UHFFFAOYSA-N
XLogP4.55
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]piperazine-1-carboxylate (CID 2896535) is ethyl 4-[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)CC1.
What is the InChIKey of ethyl 4-[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]piperazine-1-carboxylate?
The InChIKey is DCCWNYJXGNAWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3S/c1-2-27-21(26)24-13-11-23(12-14-24)20(25)17-5-3-16(4-6-17)15-28-19-9-7-18(22)8-10-19/h3-10H,2,11-15H2,1H3.
What are the key properties of ethyl 4-[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]piperazine-1-carboxylate?
ethyl 4-[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]piperazine-1-carboxylate has a molecular weight of 418.95 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 2896535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).