ethyl 4-(4-ethoxy-3-methylphenyl)sulfonylpiperazine-1-carboxylate

C16H24N2O5S — CID 1257206

IUPACethyl 4-(4-ethoxy-3-methylphenyl)sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(OCC)c(C)c2)CC1
InChIInChI=1S/C16H24N2O5S/c1-4-22-15-7-6-14(12-13(15)3)24(20,21)18-10-8-17(9-11-18)16(19)23-5-2/h6-7,12H,4-5,8-11H2,1-3H3
InChIKeyGCIOFASKLHDNND-UHFFFAOYSA-N
MW356.44 g/mol
LogP1.86
Rot. Bonds5

About ethyl 4-(4-ethoxy-3-methylphenyl)sulfonylpiperazine-1-carboxylate

ethyl 4-(4-ethoxy-3-methylphenyl)sulfonylpiperazine-1-carboxylate (PubChem CID 1257206) has the molecular formula C16H24N2O5S and a molecular weight of 356.44 g/mol. Its IUPAC name is ethyl 4-(4-ethoxy-3-methylphenyl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-ethoxy-3-methylphenyl)sulfonylpiperazine-1-carboxylate
PubChem CID1257206
Molecular FormulaC16H24N2O5S
Molecular Weight356.44 g/mol
Exact Mass356.14
IUPAC Nameethyl 4-(4-ethoxy-3-methylphenyl)sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(OCC)c(C)c2)CC1
InChIInChI=1S/C16H24N2O5S/c1-4-22-15-7-6-14(12-13(15)3)24(20,21)18-10-8-17(9-11-18)16(19)23-5-2/h6-7,12H,4-5,8-11H2,1-3H3
InChIKeyGCIOFASKLHDNND-UHFFFAOYSA-N
XLogP1.86
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-ethoxy-3-methylphenyl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-(4-ethoxy-3-methylphenyl)sulfonylpiperazine-1-carboxylate (CID 1257206) is ethyl 4-(4-ethoxy-3-methylphenyl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-ethoxy-3-methylphenyl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(4-ethoxy-3-methylphenyl)sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OCC)c(C)c2)CC1.
What is the InChIKey of ethyl 4-(4-ethoxy-3-methylphenyl)sulfonylpiperazine-1-carboxylate?
The InChIKey is GCIOFASKLHDNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5S/c1-4-22-15-7-6-14(12-13(15)3)24(20,21)18-10-8-17(9-11-18)16(19)23-5-2/h6-7,12H,4-5,8-11H2,1-3H3.
What are the key properties of ethyl 4-(4-ethoxy-3-methylphenyl)sulfonylpiperazine-1-carboxylate?
ethyl 4-(4-ethoxy-3-methylphenyl)sulfonylpiperazine-1-carboxylate has a molecular weight of 356.44 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-ethoxy-3-methylphenyl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 1257206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).