ethyl 4-[2-(2-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate

C17H25N3O5S — CID 22307253

IUPACethyl 4-[2-(2-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(C)Nc2ccccc2S(C)(=O)=O)CC1
InChIInChI=1S/C17H25N3O5S/c1-4-25-17(22)20-11-9-19(10-12-20)16(21)13(2)18-14-7-5-6-8-15(14)26(3,23)24/h5-8,13,18H,4,9-12H2,1-3H3
InChIKeyIMMXFWHFEWBDID-UHFFFAOYSA-N
MW383.47 g/mol
LogP1.19
Rot. Bonds5

About ethyl 4-[2-(2-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate

ethyl 4-[2-(2-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate (PubChem CID 22307253) has the molecular formula C17H25N3O5S and a molecular weight of 383.47 g/mol. Its IUPAC name is ethyl 4-[2-(2-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate
PubChem CID22307253
Molecular FormulaC17H25N3O5S
Molecular Weight383.47 g/mol
Exact Mass383.15
IUPAC Nameethyl 4-[2-(2-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(C)Nc2ccccc2S(C)(=O)=O)CC1
InChIInChI=1S/C17H25N3O5S/c1-4-25-17(22)20-11-9-19(10-12-20)16(21)13(2)18-14-7-5-6-8-15(14)26(3,23)24/h5-8,13,18H,4,9-12H2,1-3H3
InChIKeyIMMXFWHFEWBDID-UHFFFAOYSA-N
XLogP1.19
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(2-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate (CID 22307253) is ethyl 4-[2-(2-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(2-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(C)Nc2ccccc2S(C)(=O)=O)CC1.
What is the InChIKey of ethyl 4-[2-(2-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate?
The InChIKey is IMMXFWHFEWBDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O5S/c1-4-25-17(22)20-11-9-19(10-12-20)16(21)13(2)18-14-7-5-6-8-15(14)26(3,23)24/h5-8,13,18H,4,9-12H2,1-3H3.
What are the key properties of ethyl 4-[2-(2-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate?
ethyl 4-[2-(2-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate has a molecular weight of 383.47 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 22307253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).