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

C16H31N3O5S — CID 113141289

IUPACethyl 4-[3-[methylsulfonyl(pentyl)amino]propanoyl]piperazine-1-carboxylate
SMILESCCCCCN(CCC(=O)N1CCN(C(=O)OCC)CC1)S(C)(=O)=O
InChIInChI=1S/C16H31N3O5S/c1-4-6-7-9-19(25(3,22)23)10-8-15(20)17-11-13-18(14-12-17)16(21)24-5-2/h4-14H2,1-3H3
InChIKeyUPHDBCKFEZNUDZ-UHFFFAOYSA-N
MW377.51 g/mol
LogP1.13
Rot. Bonds9

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

ethyl 4-[3-[methylsulfonyl(pentyl)amino]propanoyl]piperazine-1-carboxylate (PubChem CID 113141289) has the molecular formula C16H31N3O5S and a molecular weight of 377.51 g/mol. Its IUPAC name is ethyl 4-[3-[methylsulfonyl(pentyl)amino]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[methylsulfonyl(pentyl)amino]propanoyl]piperazine-1-carboxylate
PubChem CID113141289
Molecular FormulaC16H31N3O5S
Molecular Weight377.51 g/mol
Exact Mass377.20
IUPAC Nameethyl 4-[3-[methylsulfonyl(pentyl)amino]propanoyl]piperazine-1-carboxylate
SMILESCCCCCN(CCC(=O)N1CCN(C(=O)OCC)CC1)S(C)(=O)=O
InChIInChI=1S/C16H31N3O5S/c1-4-6-7-9-19(25(3,22)23)10-8-15(20)17-11-13-18(14-12-17)16(21)24-5-2/h4-14H2,1-3H3
InChIKeyUPHDBCKFEZNUDZ-UHFFFAOYSA-N
XLogP1.13
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-Methylpropyl 4-(1-methylsulfonylpiperidine-3-carbonyl)piperazine-1-carboxylate
CID 56289958
Ethyl 4-(1-(methylsulfonyl)azetidine-3-carbonyl)piperazine-1-carboxylate
CID 90513036
Ethyl 4-(5-piperidin-1-ylsulfonylpentanoyl)piperazine-1-carboxylate
CID 110299814
Ethyl 4-(3-piperidin-1-ylsulfonylpropanoyl)piperazine-1-carboxylate
CID 110342635
Ethyl 4-[3-(dimethylsulfamoyl)propanoyl]piperazine-1-carboxylate
CID 110343321
Ethyl 4-[3-(1,1-dioxothiazinan-2-yl)propanoyl]piperazine-1-carboxylate
CID 110687872
Ethyl 4-[methyl(methylsulfonyl)amino]piperidine-1-carboxylate
CID 110868287
Ethyl 4-[acetyl-[2-(methanesulfonamido)ethyl]amino]piperidine-1-carboxylate
CID 113056403
Ethyl 4-[methylsulfonyl-[2-(propanoylamino)ethyl]amino]piperidine-1-carboxylate
CID 113067908
Ethyl 4-[2-(butanoylamino)ethyl-methylsulfonylamino]piperidine-1-carboxylate
CID 113067909
Ethyl 4-[methylsulfonyl-[2-(pentanoylamino)ethyl]amino]piperidine-1-carboxylate
CID 113067912
Ethyl 4-[2-(2,2-dimethylpropanoylamino)ethyl-methylsulfonylamino]piperidine-1-carboxylate
CID 113067915

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[methylsulfonyl(pentyl)amino]propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[methylsulfonyl(pentyl)amino]propanoyl]piperazine-1-carboxylate (CID 113141289) is ethyl 4-[3-[methylsulfonyl(pentyl)amino]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[methylsulfonyl(pentyl)amino]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[methylsulfonyl(pentyl)amino]propanoyl]piperazine-1-carboxylate is CCCCCN(CCC(=O)N1CCN(C(=O)OCC)CC1)S(C)(=O)=O.
What is the InChIKey of ethyl 4-[3-[methylsulfonyl(pentyl)amino]propanoyl]piperazine-1-carboxylate?
The InChIKey is UPHDBCKFEZNUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O5S/c1-4-6-7-9-19(25(3,22)23)10-8-15(20)17-11-13-18(14-12-17)16(21)24-5-2/h4-14H2,1-3H3.
What are the key properties of ethyl 4-[3-[methylsulfonyl(pentyl)amino]propanoyl]piperazine-1-carboxylate?
ethyl 4-[3-[methylsulfonyl(pentyl)amino]propanoyl]piperazine-1-carboxylate has a molecular weight of 377.51 g/mol, XLogP of 1.13, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[methylsulfonyl(pentyl)amino]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 113141289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).