ethyl 2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylbenzoate

C16H24N2O5S — CID 22052241

IUPACethyl 2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylbenzoate
SMILESCCOC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1OCC
InChIInChI=1S/C16H24N2O5S/c1-4-22-15-7-6-13(12-14(15)16(19)23-5-2)24(20,21)18-10-8-17(3)9-11-18/h6-7,12H,4-5,8-11H2,1-3H3
InChIKeyPPXHOPIYSCYMQM-UHFFFAOYSA-N
MW356.44 g/mol
LogP1.20
Rot. Bonds6

About ethyl 2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylbenzoate

ethyl 2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylbenzoate (PubChem CID 22052241) has the molecular formula C16H24N2O5S and a molecular weight of 356.44 g/mol. Its IUPAC name is ethyl 2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylbenzoate
PubChem CID22052241
Molecular FormulaC16H24N2O5S
Molecular Weight356.44 g/mol
Exact Mass356.14
IUPAC Nameethyl 2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylbenzoate
SMILESCCOC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1OCC
InChIInChI=1S/C16H24N2O5S/c1-4-22-15-7-6-13(12-14(15)16(19)23-5-2)24(20,21)18-10-8-17(3)9-11-18/h6-7,12H,4-5,8-11H2,1-3H3
InChIKeyPPXHOPIYSCYMQM-UHFFFAOYSA-N
XLogP1.20
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylbenzoate?
The IUPAC name of ethyl 2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylbenzoate (CID 22052241) is ethyl 2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylbenzoate.
What is the SMILES notation for ethyl 2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylbenzoate?
The canonical SMILES for ethyl 2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylbenzoate is CCOC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1OCC.
What is the InChIKey of ethyl 2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylbenzoate?
The InChIKey is PPXHOPIYSCYMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5S/c1-4-22-15-7-6-13(12-14(15)16(19)23-5-2)24(20,21)18-10-8-17(3)9-11-18/h6-7,12H,4-5,8-11H2,1-3H3.
What are the key properties of ethyl 2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylbenzoate?
ethyl 2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylbenzoate has a molecular weight of 356.44 g/mol, XLogP of 1.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 22052241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).