ethyl 4-[(2S)-2-(2-phenylethylsulfonylamino)propanoyl]piperazine-1-carboxylate

C18H27N3O5S — CID 110348544

IUPACethyl 4-[(2S)-2-(2-phenylethylsulfonylamino)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H](C)NS(=O)(=O)CCc2ccccc2)CC1
InChIInChI=1S/C18H27N3O5S/c1-3-26-18(23)21-12-10-20(11-13-21)17(22)15(2)19-27(24,25)14-9-16-7-5-4-6-8-16/h4-8,15,19H,3,9-14H2,1-2H3/t15-/m0/s1
InChIKeyXIZQECAHUKTCAV-HNNXBMFYSA-N
MW397.50 g/mol
LogP0.84
Rot. Bonds7

About ethyl 4-[(2S)-2-(2-phenylethylsulfonylamino)propanoyl]piperazine-1-carboxylate

ethyl 4-[(2S)-2-(2-phenylethylsulfonylamino)propanoyl]piperazine-1-carboxylate (PubChem CID 110348544) has the molecular formula C18H27N3O5S and a molecular weight of 397.50 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-(2-phenylethylsulfonylamino)propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2S)-2-(2-phenylethylsulfonylamino)propanoyl]piperazine-1-carboxylate
PubChem CID110348544
Molecular FormulaC18H27N3O5S
Molecular Weight397.50 g/mol
Exact Mass397.17
IUPAC Nameethyl 4-[(2S)-2-(2-phenylethylsulfonylamino)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H](C)NS(=O)(=O)CCc2ccccc2)CC1
InChIInChI=1S/C18H27N3O5S/c1-3-26-18(23)21-12-10-20(11-13-21)17(22)15(2)19-27(24,25)14-9-16-7-5-4-6-8-16/h4-8,15,19H,3,9-14H2,1-2H3/t15-/m0/s1
InChIKeyXIZQECAHUKTCAV-HNNXBMFYSA-N
XLogP0.84
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[(2S)-2-(benzylsulfonylamino)propanoyl]piperazine-1-carboxylate
CID 110348540
ethyl 4-[(2S)-2-[(4-ethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate
CID 110348536
ethyl 4-[(2S)-2-benzamidopropanoyl]piperazine-1-carboxylate
CID 2667430
ethyl 4-[2-(2-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate
CID 22307253
ethyl 4-[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl]piperazine-1-carboxylate
CID 9431113
ethyl 4-[(2S)-2-[3-(4-methoxyphenyl)propanoylamino]propanoyl]piperazine-1-carboxylate
CID 110348526
methyl 4-(2-phenylethylsulfonyl)piperazine-1-carboxylate
CID 110818523
N-(1-morpholin-4-yl-1-oxopropan-2-yl)-1-phenylmethanesulfonamide
CID 51087827
ethyl 4-[2-(methylamino)propanoyl]piperazine-1-carboxylate
CID 60718933
ethyl 2-(benzylsulfonylamino)propanoate
CID 61235781
ethyl 4-[(2S)-2-[[2-(2-methoxyphenoxy)acetyl]amino]propanoyl]piperazine-1-carboxylate
CID 110348517
ethyl 4-[(2R)-2-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate
CID 124651126

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-2-(2-phenylethylsulfonylamino)propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2S)-2-(2-phenylethylsulfonylamino)propanoyl]piperazine-1-carboxylate (CID 110348544) is ethyl 4-[(2S)-2-(2-phenylethylsulfonylamino)propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2S)-2-(2-phenylethylsulfonylamino)propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2S)-2-(2-phenylethylsulfonylamino)propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@H](C)NS(=O)(=O)CCc2ccccc2)CC1.
What is the InChIKey of ethyl 4-[(2S)-2-(2-phenylethylsulfonylamino)propanoyl]piperazine-1-carboxylate?
The InChIKey is XIZQECAHUKTCAV-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H27N3O5S/c1-3-26-18(23)21-12-10-20(11-13-21)17(22)15(2)19-27(24,25)14-9-16-7-5-4-6-8-16/h4-8,15,19H,3,9-14H2,1-2H3/t15-/m0/s1.
What are the key properties of ethyl 4-[(2S)-2-(2-phenylethylsulfonylamino)propanoyl]piperazine-1-carboxylate?
ethyl 4-[(2S)-2-(2-phenylethylsulfonylamino)propanoyl]piperazine-1-carboxylate has a molecular weight of 397.50 g/mol, XLogP of 0.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-2-(2-phenylethylsulfonylamino)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 110348544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).