ethyl 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonylbenzoate

C20H23ClN2O4S — CID 26945193

IUPACethyl 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C20H23ClN2O4S/c1-2-27-20(24)17-5-9-19(10-6-17)28(25,26)23-13-11-22(12-14-23)15-16-3-7-18(21)8-4-16/h3-10H,2,11-15H2,1H3
InChIKeyAVSLSTUZFFJUKM-UHFFFAOYSA-N
MW422.93 g/mol
LogP3.02
Rot. Bonds6

About ethyl 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonylbenzoate

ethyl 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonylbenzoate (PubChem CID 26945193) has the molecular formula C20H23ClN2O4S and a molecular weight of 422.93 g/mol. Its IUPAC name is ethyl 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonylbenzoate
PubChem CID26945193
Molecular FormulaC20H23ClN2O4S
Molecular Weight422.93 g/mol
Exact Mass422.11
IUPAC Nameethyl 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C20H23ClN2O4S/c1-2-27-20(24)17-5-9-19(10-6-17)28(25,26)23-13-11-22(12-14-23)15-16-3-7-18(21)8-4-16/h3-10H,2,11-15H2,1H3
InChIKeyAVSLSTUZFFJUKM-UHFFFAOYSA-N
XLogP3.02
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.93
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonylbenzoate?
The IUPAC name of ethyl 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonylbenzoate (CID 26945193) is ethyl 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonylbenzoate.
What is the SMILES notation for ethyl 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonylbenzoate?
The canonical SMILES for ethyl 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonylbenzoate is CCOC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonylbenzoate?
The InChIKey is AVSLSTUZFFJUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O4S/c1-2-27-20(24)17-5-9-19(10-6-17)28(25,26)23-13-11-22(12-14-23)15-16-3-7-18(21)8-4-16/h3-10H,2,11-15H2,1H3.
What are the key properties of ethyl 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonylbenzoate?
ethyl 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonylbenzoate has a molecular weight of 422.93 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 26945193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).