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

C18H27N3O5S — CID 110348536

IUPACethyl 4-[(2S)-2-[(4-ethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(CC)cc2)CC1
InChIInChI=1S/C18H27N3O5S/c1-4-15-6-8-16(9-7-15)27(24,25)19-14(3)17(22)20-10-12-21(13-11-20)18(23)26-5-2/h6-9,14,19H,4-5,10-13H2,1-3H3/t14-/m0/s1
InChIKeyXWTUBZNNIUZETB-AWEZNQCLSA-N
MW397.50 g/mol
LogP1.22
Rot. Bonds6

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

ethyl 4-[(2S)-2-[(4-ethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate (PubChem CID 110348536) has the molecular formula C18H27N3O5S and a molecular weight of 397.50 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-[(4-ethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2S)-2-[(4-ethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate
PubChem CID110348536
Molecular FormulaC18H27N3O5S
Molecular Weight397.50 g/mol
Exact Mass397.17
IUPAC Nameethyl 4-[(2S)-2-[(4-ethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(CC)cc2)CC1
InChIInChI=1S/C18H27N3O5S/c1-4-15-6-8-16(9-7-15)27(24,25)19-14(3)17(22)20-10-12-21(13-11-20)18(23)26-5-2/h6-9,14,19H,4-5,10-13H2,1-3H3/t14-/m0/s1
InChIKeyXWTUBZNNIUZETB-AWEZNQCLSA-N
XLogP1.22
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethyl-N-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzenesulfonamide
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N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-ethylbenzenesulfonamide
CID 110347703
ethyl 4-[(2S)-2-(benzylsulfonylamino)propanoyl]piperazine-1-carboxylate
CID 110348540
ethyl 4-[(2S)-2-(2-phenylethylsulfonylamino)propanoyl]piperazine-1-carboxylate
CID 110348544
ethyl 1-[(2R)-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]piperidine-4-carboxylate
CID 124640325
4-chloro-N-[(2R)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide
CID 95234190
ethyl 4-[2-(methylamino)propanoyl]piperazine-1-carboxylate
CID 60718933
4-ethoxy-N-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]benzenesulfonamide
CID 110347837
ethyl 4-[2-(4-ethylphenyl)acetyl]piperazine-1-carboxylate
CID 99623799
N-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-4-methoxybenzenesulfonamide
CID 84912637
4-fluoro-N-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]benzenesulfonamide
CID 93417335
N-[(2S)-1-oxo-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide
CID 55938379

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-2-[(4-ethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2S)-2-[(4-ethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate (CID 110348536) is ethyl 4-[(2S)-2-[(4-ethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2S)-2-[(4-ethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2S)-2-[(4-ethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(CC)cc2)CC1.
What is the InChIKey of ethyl 4-[(2S)-2-[(4-ethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate?
The InChIKey is XWTUBZNNIUZETB-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H27N3O5S/c1-4-15-6-8-16(9-7-15)27(24,25)19-14(3)17(22)20-10-12-21(13-11-20)18(23)26-5-2/h6-9,14,19H,4-5,10-13H2,1-3H3/t14-/m0/s1.
What are the key properties of ethyl 4-[(2S)-2-[(4-ethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate?
ethyl 4-[(2S)-2-[(4-ethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate has a molecular weight of 397.50 g/mol, XLogP of 1.22, 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-[(4-ethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 110348536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).