ethyl (E)-3-hydroxy-2-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]but-2-enoate

C17H23N3O5S — CID 135430619

IUPACethyl (E)-3-hydroxy-2-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]but-2-enoate
SMILESCCOC(=O)C(/N=N/c1ccc(S(=O)(=O)N2CCCCC2)cc1)=C(/C)O
InChIInChI=1S/C17H23N3O5S/c1-3-25-17(22)16(13(2)21)19-18-14-7-9-15(10-8-14)26(23,24)20-11-5-4-6-12-20/h7-10,21H,3-6,11-12H2,1-2H3/b16-13+,19-18+
InChIKeyFEWLLFJWBVYTIA-BBDGVTCJSA-N
MW381.45 g/mol
LogP3.30
Rot. Bonds6

About ethyl (E)-3-hydroxy-2-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]but-2-enoate

ethyl (E)-3-hydroxy-2-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]but-2-enoate (PubChem CID 135430619) has the molecular formula C17H23N3O5S and a molecular weight of 381.45 g/mol. Its IUPAC name is ethyl (E)-3-hydroxy-2-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-hydroxy-2-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]but-2-enoate
PubChem CID135430619
Molecular FormulaC17H23N3O5S
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC Nameethyl (E)-3-hydroxy-2-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]but-2-enoate
SMILESCCOC(=O)C(/N=N/c1ccc(S(=O)(=O)N2CCCCC2)cc1)=C(/C)O
InChIInChI=1S/C17H23N3O5S/c1-3-25-17(22)16(13(2)21)19-18-14-7-9-15(10-8-14)26(23,24)20-11-5-4-6-12-20/h7-10,21H,3-6,11-12H2,1-2H3/b16-13+,19-18+
InChIKeyFEWLLFJWBVYTIA-BBDGVTCJSA-N
XLogP3.30
TPSA108.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-hydroxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoate
CID 135465043
ethyl (E)-2-[[4-(acetylsulfamoyl)phenyl]diazenyl]-3-hydroxybut-2-enoate
CID 135628605
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
ethyl 2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135466685
ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 1167102
2-oxopropyl 4-piperidin-1-ylsulfonylbenzoate
CID 2557067
4-(azocan-1-ylsulfonyl)benzoic acid
CID 23604687
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
ethyl 4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799188
4-[[(E)-3-hydroxy-1-oxo-1-phenylmethoxybut-2-en-2-yl]diazenyl]benzoic acid
CID 135498815
(4-methylphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 2556899
(4-methylphenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557835

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-hydroxy-2-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]but-2-enoate?
The IUPAC name of ethyl (E)-3-hydroxy-2-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]but-2-enoate (CID 135430619) is ethyl (E)-3-hydroxy-2-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-hydroxy-2-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]but-2-enoate?
The canonical SMILES for ethyl (E)-3-hydroxy-2-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]but-2-enoate is CCOC(=O)C(/N=N/c1ccc(S(=O)(=O)N2CCCCC2)cc1)=C(/C)O.
What is the InChIKey of ethyl (E)-3-hydroxy-2-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]but-2-enoate?
The InChIKey is FEWLLFJWBVYTIA-BBDGVTCJSA-N. The full InChI is InChI=1S/C17H23N3O5S/c1-3-25-17(22)16(13(2)21)19-18-14-7-9-15(10-8-14)26(23,24)20-11-5-4-6-12-20/h7-10,21H,3-6,11-12H2,1-2H3/b16-13+,19-18+.
What are the key properties of ethyl (E)-3-hydroxy-2-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]but-2-enoate?
ethyl (E)-3-hydroxy-2-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]but-2-enoate has a molecular weight of 381.45 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-hydroxy-2-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]but-2-enoate is sourced from PubChem (CID 135430619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).