ethyl 4-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate

C17H25N3O6S — CID 1135590

IUPACethyl 4-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(c2ccc(OC)cc2)S(C)(=O)=O)CC1
InChIInChI=1S/C17H25N3O6S/c1-4-26-17(22)19-11-9-18(10-12-19)16(21)13-20(27(3,23)24)14-5-7-15(25-2)8-6-14/h5-8H,4,9-13H2,1-3H3
InChIKeyQAFPPDQNVFQNED-UHFFFAOYSA-N
MW399.47 g/mol
LogP0.76
Rot. Bonds6

About ethyl 4-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate

ethyl 4-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate (PubChem CID 1135590) has the molecular formula C17H25N3O6S and a molecular weight of 399.47 g/mol. Its IUPAC name is ethyl 4-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate
PubChem CID1135590
Molecular FormulaC17H25N3O6S
Molecular Weight399.47 g/mol
Exact Mass399.15
IUPAC Nameethyl 4-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(c2ccc(OC)cc2)S(C)(=O)=O)CC1
InChIInChI=1S/C17H25N3O6S/c1-4-26-17(22)19-11-9-18(10-12-19)16(21)13-20(27(3,23)24)14-5-7-15(25-2)8-6-14/h5-8H,4,9-13H2,1-3H3
InChIKeyQAFPPDQNVFQNED-UHFFFAOYSA-N
XLogP0.76
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate (CID 1135590) is ethyl 4-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CN(c2ccc(OC)cc2)S(C)(=O)=O)CC1.
What is the InChIKey of ethyl 4-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate?
The InChIKey is QAFPPDQNVFQNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O6S/c1-4-26-17(22)19-11-9-18(10-12-19)16(21)13-20(27(3,23)24)14-5-7-15(25-2)8-6-14/h5-8H,4,9-13H2,1-3H3.
What are the key properties of ethyl 4-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate?
ethyl 4-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate has a molecular weight of 399.47 g/mol, XLogP of 0.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 1135590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).