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

C15H29N3O5S — CID 113136690

IUPACethyl 4-[3-[butyl(methylsulfonyl)amino]propanoyl]piperazine-1-carboxylate
SMILESCCCCN(CCC(=O)N1CCN(C(=O)OCC)CC1)S(C)(=O)=O
InChIInChI=1S/C15H29N3O5S/c1-4-6-8-18(24(3,21)22)9-7-14(19)16-10-12-17(13-11-16)15(20)23-5-2/h4-13H2,1-3H3
InChIKeyVRWSHBYZOJJEER-UHFFFAOYSA-N
MW363.48 g/mol
LogP0.74
Rot. Bonds8

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

ethyl 4-[3-[butyl(methylsulfonyl)amino]propanoyl]piperazine-1-carboxylate (PubChem CID 113136690) has the molecular formula C15H29N3O5S and a molecular weight of 363.48 g/mol. Its IUPAC name is ethyl 4-[3-[butyl(methylsulfonyl)amino]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[butyl(methylsulfonyl)amino]propanoyl]piperazine-1-carboxylate
PubChem CID113136690
Molecular FormulaC15H29N3O5S
Molecular Weight363.48 g/mol
Exact Mass363.18
IUPAC Nameethyl 4-[3-[butyl(methylsulfonyl)amino]propanoyl]piperazine-1-carboxylate
SMILESCCCCN(CCC(=O)N1CCN(C(=O)OCC)CC1)S(C)(=O)=O
InChIInChI=1S/C15H29N3O5S/c1-4-6-8-18(24(3,21)22)9-7-14(19)16-10-12-17(13-11-16)15(20)23-5-2/h4-13H2,1-3H3
InChIKeyVRWSHBYZOJJEER-UHFFFAOYSA-N
XLogP0.74
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[butyl(methyl)carbamoyl]piperazine-1-carboxylate
CID 108989937
N-(3-methoxypropyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide
CID 113137809
N-butyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)methanesulfonamide
CID 113148243
N-(3-methoxypropyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)methanesulfonamide
CID 113137802
ethyl 4-[3-[acetyl-[3-(dimethylamino)propyl]amino]propanoyl]piperazine-1-carboxylate
CID 113117857
ethyl 4-[N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164791
ethyl 4-[2-[acetyl(pentyl)amino]acetyl]piperazine-1-carboxylate
CID 113166709
ethyl 4-[2-(butylsulfonylamino)acetyl]piperazine-1-carboxylate
CID 110285441
N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-N-pentylmethanesulfonamide
CID 113141293
N-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]-N-propylmethanesulfonamide
CID 113135910
ethyl 4-[3-(butylamino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108941411
1-[4,7,10,13,16-penta(pentanoyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]pentan-1-one
CID 603333

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[butyl(methylsulfonyl)amino]propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[butyl(methylsulfonyl)amino]propanoyl]piperazine-1-carboxylate (CID 113136690) is ethyl 4-[3-[butyl(methylsulfonyl)amino]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[butyl(methylsulfonyl)amino]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[butyl(methylsulfonyl)amino]propanoyl]piperazine-1-carboxylate is CCCCN(CCC(=O)N1CCN(C(=O)OCC)CC1)S(C)(=O)=O.
What is the InChIKey of ethyl 4-[3-[butyl(methylsulfonyl)amino]propanoyl]piperazine-1-carboxylate?
The InChIKey is VRWSHBYZOJJEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O5S/c1-4-6-8-18(24(3,21)22)9-7-14(19)16-10-12-17(13-11-16)15(20)23-5-2/h4-13H2,1-3H3.
What are the key properties of ethyl 4-[3-[butyl(methylsulfonyl)amino]propanoyl]piperazine-1-carboxylate?
ethyl 4-[3-[butyl(methylsulfonyl)amino]propanoyl]piperazine-1-carboxylate has a molecular weight of 363.48 g/mol, XLogP of 0.74, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[butyl(methylsulfonyl)amino]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 113136690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).