ethyl 4-[[2-(azepan-1-yl)-2-oxoethyl]-methylsulfonylamino]piperidine-1-carboxylate

C17H31N3O5S — CID 113152678

IUPACethyl 4-[[2-(azepan-1-yl)-2-oxoethyl]-methylsulfonylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N(CC(=O)N2CCCCCC2)S(C)(=O)=O)CC1
InChIInChI=1S/C17H31N3O5S/c1-3-25-17(22)19-12-8-15(9-13-19)20(26(2,23)24)14-16(21)18-10-6-4-5-7-11-18/h15H,3-14H2,1-2H3
InChIKeyDGIANAYFFWQDDS-UHFFFAOYSA-N
MW389.52 g/mol
LogP1.27
Rot. Bonds5

About ethyl 4-[[2-(azepan-1-yl)-2-oxoethyl]-methylsulfonylamino]piperidine-1-carboxylate

ethyl 4-[[2-(azepan-1-yl)-2-oxoethyl]-methylsulfonylamino]piperidine-1-carboxylate (PubChem CID 113152678) has the molecular formula C17H31N3O5S and a molecular weight of 389.52 g/mol. Its IUPAC name is ethyl 4-[[2-(azepan-1-yl)-2-oxoethyl]-methylsulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(azepan-1-yl)-2-oxoethyl]-methylsulfonylamino]piperidine-1-carboxylate
PubChem CID113152678
Molecular FormulaC17H31N3O5S
Molecular Weight389.52 g/mol
Exact Mass389.20
IUPAC Nameethyl 4-[[2-(azepan-1-yl)-2-oxoethyl]-methylsulfonylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N(CC(=O)N2CCCCCC2)S(C)(=O)=O)CC1
InChIInChI=1S/C17H31N3O5S/c1-3-25-17(22)19-12-8-15(9-13-19)20(26(2,23)24)14-16(21)18-10-6-4-5-7-11-18/h15H,3-14H2,1-2H3
InChIKeyDGIANAYFFWQDDS-UHFFFAOYSA-N
XLogP1.27
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[N-cyclohexyl-N-(methylsulfonyl)glycyl]-1-piperazinecarboxylate
CID 1090900
1-(2-Methylpiperidin-1-yl)-2-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 60501691
Ethyl 4-[3-[cyclopentyl(methylsulfonyl)amino]propanoyl]piperazine-1-carboxylate
CID 113137250
Ethyl 4-[3-[cyclohexyl(methylsulfonyl)amino]propanoyl]piperazine-1-carboxylate
CID 113137420
Ethyl 4-[[3-(diethylamino)-3-oxopropyl]-methylsulfonylamino]piperidine-1-carboxylate
CID 113140682
Ethyl 4-[3-[methylsulfonyl(pentyl)amino]propanoyl]piperazine-1-carboxylate
CID 113141289
Ethyl 4-[[2-[methylsulfonyl(propyl)amino]acetyl]amino]piperidine-1-carboxylate
CID 113147513
Ethyl 4-[[2-[methylsulfonyl(propan-2-yl)amino]acetyl]amino]piperidine-1-carboxylate
CID 113147705
Ethyl 4-[[2-[butyl(methylsulfonyl)amino]acetyl]amino]piperidine-1-carboxylate
CID 113148297
Ethyl 4-[[2-[butan-2-yl(methylsulfonyl)amino]acetyl]amino]piperidine-1-carboxylate
CID 113148688
Ethyl 4-[2-[butan-2-yl(methylsulfonyl)amino]acetyl]piperazine-1-carboxylate
CID 113148689
Ethyl 4-[2-[cyclopentyl(methylsulfonyl)amino]acetyl]piperazine-1-carboxylate
CID 113148885

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(azepan-1-yl)-2-oxoethyl]-methylsulfonylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-(azepan-1-yl)-2-oxoethyl]-methylsulfonylamino]piperidine-1-carboxylate (CID 113152678) is ethyl 4-[[2-(azepan-1-yl)-2-oxoethyl]-methylsulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(azepan-1-yl)-2-oxoethyl]-methylsulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-(azepan-1-yl)-2-oxoethyl]-methylsulfonylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N(CC(=O)N2CCCCCC2)S(C)(=O)=O)CC1.
What is the InChIKey of ethyl 4-[[2-(azepan-1-yl)-2-oxoethyl]-methylsulfonylamino]piperidine-1-carboxylate?
The InChIKey is DGIANAYFFWQDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O5S/c1-3-25-17(22)19-12-8-15(9-13-19)20(26(2,23)24)14-16(21)18-10-6-4-5-7-11-18/h15H,3-14H2,1-2H3.
What are the key properties of ethyl 4-[[2-(azepan-1-yl)-2-oxoethyl]-methylsulfonylamino]piperidine-1-carboxylate?
ethyl 4-[[2-(azepan-1-yl)-2-oxoethyl]-methylsulfonylamino]piperidine-1-carboxylate has a molecular weight of 389.52 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(azepan-1-yl)-2-oxoethyl]-methylsulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 113152678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).