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

C17H25N3O5S — CID 110348540

IUPACethyl 4-[(2S)-2-(benzylsulfonylamino)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H](C)NS(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C17H25N3O5S/c1-3-25-17(22)20-11-9-19(10-12-20)16(21)14(2)18-26(23,24)13-15-7-5-4-6-8-15/h4-8,14,18H,3,9-13H2,1-2H3/t14-/m0/s1
InChIKeyFOWIWIVGEVUBJE-AWEZNQCLSA-N
MW383.47 g/mol
LogP0.80
Rot. Bonds6

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

ethyl 4-[(2S)-2-(benzylsulfonylamino)propanoyl]piperazine-1-carboxylate (PubChem CID 110348540) has the molecular formula C17H25N3O5S and a molecular weight of 383.47 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-(benzylsulfonylamino)propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2S)-2-(benzylsulfonylamino)propanoyl]piperazine-1-carboxylate
PubChem CID110348540
Molecular FormulaC17H25N3O5S
Molecular Weight383.47 g/mol
Exact Mass383.15
IUPAC Nameethyl 4-[(2S)-2-(benzylsulfonylamino)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H](C)NS(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C17H25N3O5S/c1-3-25-17(22)20-11-9-19(10-12-20)16(21)14(2)18-26(23,24)13-15-7-5-4-6-8-15/h4-8,14,18H,3,9-13H2,1-2H3/t14-/m0/s1
InChIKeyFOWIWIVGEVUBJE-AWEZNQCLSA-N
XLogP0.80
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[(2S)-2-(2-phenylethylsulfonylamino)propanoyl]piperazine-1-carboxylate
CID 110348544
N-(1-morpholin-4-yl-1-oxopropan-2-yl)-1-phenylmethanesulfonamide
CID 51087827
ethyl 2-(benzylsulfonylamino)propanoate
CID 61235781
ethyl 4-[(2S)-2-[(4-ethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate
CID 110348536
ethyl 4-[(2S)-2-benzamidopropanoyl]piperazine-1-carboxylate
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ethyl 4-[2-(2-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate
CID 22307253
1-(4-chlorophenyl)-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]methanesulfonamide
CID 110347605
ethyl 4-[2-(methylamino)propanoyl]piperazine-1-carboxylate
CID 60718933
ethyl 4-[(2R)-2-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate
CID 124651126
ethyl 4-(2-benzylsulfonyloxyphenyl)piperazine-1-carboxylate
CID 141015494
ethyl 4-[(2S)-2-amino-4-phenylmethoxybutanoyl]piperazine-1-carboxylate
CID 66856329
ethyl 4-[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl]piperazine-1-carboxylate
CID 9431113

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-2-(benzylsulfonylamino)propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2S)-2-(benzylsulfonylamino)propanoyl]piperazine-1-carboxylate (CID 110348540) is ethyl 4-[(2S)-2-(benzylsulfonylamino)propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2S)-2-(benzylsulfonylamino)propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2S)-2-(benzylsulfonylamino)propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@H](C)NS(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of ethyl 4-[(2S)-2-(benzylsulfonylamino)propanoyl]piperazine-1-carboxylate?
The InChIKey is FOWIWIVGEVUBJE-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25N3O5S/c1-3-25-17(22)20-11-9-19(10-12-20)16(21)14(2)18-26(23,24)13-15-7-5-4-6-8-15/h4-8,14,18H,3,9-13H2,1-2H3/t14-/m0/s1.
What are the key properties of ethyl 4-[(2S)-2-(benzylsulfonylamino)propanoyl]piperazine-1-carboxylate?
ethyl 4-[(2S)-2-(benzylsulfonylamino)propanoyl]piperazine-1-carboxylate has a molecular weight of 383.47 g/mol, XLogP of 0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-2-(benzylsulfonylamino)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 110348540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).