ethyl 4-[3-[methylsulfonyl(propyl)amino]propanoyl]piperazine-1-carboxylate

C14H27N3O5S — CID 113135909

IUPACethyl 4-[3-[methylsulfonyl(propyl)amino]propanoyl]piperazine-1-carboxylate
SMILESCCCN(CCC(=O)N1CCN(C(=O)OCC)CC1)S(C)(=O)=O
InChIInChI=1S/C14H27N3O5S/c1-4-7-17(23(3,20)21)8-6-13(18)15-9-11-16(12-10-15)14(19)22-5-2/h4-12H2,1-3H3
InChIKeyINQMHLFISGRSCV-UHFFFAOYSA-N
MW349.45 g/mol
LogP0.35
Rot. Bonds7

About ethyl 4-[3-[methylsulfonyl(propyl)amino]propanoyl]piperazine-1-carboxylate

ethyl 4-[3-[methylsulfonyl(propyl)amino]propanoyl]piperazine-1-carboxylate (PubChem CID 113135909) has the molecular formula C14H27N3O5S and a molecular weight of 349.45 g/mol. Its IUPAC name is ethyl 4-[3-[methylsulfonyl(propyl)amino]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[methylsulfonyl(propyl)amino]propanoyl]piperazine-1-carboxylate
PubChem CID113135909
Molecular FormulaC14H27N3O5S
Molecular Weight349.45 g/mol
Exact Mass349.17
IUPAC Nameethyl 4-[3-[methylsulfonyl(propyl)amino]propanoyl]piperazine-1-carboxylate
SMILESCCCN(CCC(=O)N1CCN(C(=O)OCC)CC1)S(C)(=O)=O
InChIInChI=1S/C14H27N3O5S/c1-4-7-17(23(3,20)21)8-6-13(18)15-9-11-16(12-10-15)14(19)22-5-2/h4-12H2,1-3H3
InChIKeyINQMHLFISGRSCV-UHFFFAOYSA-N
XLogP0.35
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[methylsulfonyl(propyl)amino]propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[methylsulfonyl(propyl)amino]propanoyl]piperazine-1-carboxylate (CID 113135909) is ethyl 4-[3-[methylsulfonyl(propyl)amino]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[methylsulfonyl(propyl)amino]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[methylsulfonyl(propyl)amino]propanoyl]piperazine-1-carboxylate is CCCN(CCC(=O)N1CCN(C(=O)OCC)CC1)S(C)(=O)=O.
What is the InChIKey of ethyl 4-[3-[methylsulfonyl(propyl)amino]propanoyl]piperazine-1-carboxylate?
The InChIKey is INQMHLFISGRSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O5S/c1-4-7-17(23(3,20)21)8-6-13(18)15-9-11-16(12-10-15)14(19)22-5-2/h4-12H2,1-3H3.
What are the key properties of ethyl 4-[3-[methylsulfonyl(propyl)amino]propanoyl]piperazine-1-carboxylate?
ethyl 4-[3-[methylsulfonyl(propyl)amino]propanoyl]piperazine-1-carboxylate has a molecular weight of 349.45 g/mol, XLogP of 0.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[methylsulfonyl(propyl)amino]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 113135909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).