ethyl 4-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate

C17H24ClN3O5S — CID 1148688

IUPACethyl 4-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)CC1
InChIInChI=1S/C17H24ClN3O5S/c1-4-26-17(23)20-9-7-19(8-10-20)16(22)12-21(27(3,24)25)14-6-5-13(2)15(18)11-14/h5-6,11H,4,7-10,12H2,1-3H3
InChIKeyKYRDMLXUINTUIW-UHFFFAOYSA-N
MW417.92 g/mol
LogP1.72
Rot. Bonds5

About ethyl 4-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate

ethyl 4-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate (PubChem CID 1148688) has the molecular formula C17H24ClN3O5S and a molecular weight of 417.92 g/mol. Its IUPAC name is ethyl 4-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate
PubChem CID1148688
Molecular FormulaC17H24ClN3O5S
Molecular Weight417.92 g/mol
Exact Mass417.11
IUPAC Nameethyl 4-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)CC1
InChIInChI=1S/C17H24ClN3O5S/c1-4-26-17(23)20-9-7-19(8-10-20)16(22)12-21(27(3,24)25)14-6-5-13(2)15(18)11-14/h5-6,11H,4,7-10,12H2,1-3H3
InChIKeyKYRDMLXUINTUIW-UHFFFAOYSA-N
XLogP1.72
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate (CID 1148688) is ethyl 4-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)CC1.
What is the InChIKey of ethyl 4-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate?
The InChIKey is KYRDMLXUINTUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O5S/c1-4-26-17(23)20-9-7-19(8-10-20)16(22)12-21(27(3,24)25)14-6-5-13(2)15(18)11-14/h5-6,11H,4,7-10,12H2,1-3H3.
What are the key properties of ethyl 4-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate?
ethyl 4-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate has a molecular weight of 417.92 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 1148688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).