ethyl 4-[2-[methylsulfonyl(propyl)amino]acetyl]piperazine-1-carboxylate

C13H25N3O5S — CID 113147514

IUPACethyl 4-[2-[methylsulfonyl(propyl)amino]acetyl]piperazine-1-carboxylate
SMILESCCCN(CC(=O)N1CCN(C(=O)OCC)CC1)S(C)(=O)=O
InChIInChI=1S/C13H25N3O5S/c1-4-6-16(22(3,19)20)11-12(17)14-7-9-15(10-8-14)13(18)21-5-2/h4-11H2,1-3H3
InChIKeyAPHFKBNVYUDGLP-UHFFFAOYSA-N
MW335.43 g/mol
LogP-0.04
Rot. Bonds6

About ethyl 4-[2-[methylsulfonyl(propyl)amino]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[methylsulfonyl(propyl)amino]acetyl]piperazine-1-carboxylate (PubChem CID 113147514) has the molecular formula C13H25N3O5S and a molecular weight of 335.43 g/mol. Its IUPAC name is ethyl 4-[2-[methylsulfonyl(propyl)amino]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[methylsulfonyl(propyl)amino]acetyl]piperazine-1-carboxylate
PubChem CID113147514
Molecular FormulaC13H25N3O5S
Molecular Weight335.43 g/mol
Exact Mass335.15
IUPAC Nameethyl 4-[2-[methylsulfonyl(propyl)amino]acetyl]piperazine-1-carboxylate
SMILESCCCN(CC(=O)N1CCN(C(=O)OCC)CC1)S(C)(=O)=O
InChIInChI=1S/C13H25N3O5S/c1-4-6-16(22(3,19)20)11-12(17)14-7-9-15(10-8-14)13(18)21-5-2/h4-11H2,1-3H3
InChIKeyAPHFKBNVYUDGLP-UHFFFAOYSA-N
XLogP-0.04
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[methylsulfonyl(propyl)amino]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[methylsulfonyl(propyl)amino]acetyl]piperazine-1-carboxylate (CID 113147514) is ethyl 4-[2-[methylsulfonyl(propyl)amino]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[methylsulfonyl(propyl)amino]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[methylsulfonyl(propyl)amino]acetyl]piperazine-1-carboxylate is CCCN(CC(=O)N1CCN(C(=O)OCC)CC1)S(C)(=O)=O.
What is the InChIKey of ethyl 4-[2-[methylsulfonyl(propyl)amino]acetyl]piperazine-1-carboxylate?
The InChIKey is APHFKBNVYUDGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O5S/c1-4-6-16(22(3,19)20)11-12(17)14-7-9-15(10-8-14)13(18)21-5-2/h4-11H2,1-3H3.
What are the key properties of ethyl 4-[2-[methylsulfonyl(propyl)amino]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[methylsulfonyl(propyl)amino]acetyl]piperazine-1-carboxylate has a molecular weight of 335.43 g/mol, XLogP of -0.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[methylsulfonyl(propyl)amino]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 113147514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).