ethyl (E)-3-[(2S)-1-(4-nitrophenyl)sulfonylpiperidin-2-yl]prop-2-enoate

C16H20N2O6S — CID 164668000

IUPACethyl (E)-3-[(2S)-1-(4-nitrophenyl)sulfonylpiperidin-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@@H]1CCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H20N2O6S/c1-2-24-16(19)11-8-13-5-3-4-12-17(13)25(22,23)15-9-6-14(7-10-15)18(20)21/h6-11,13H,2-5,12H2,1H3/b11-8+/t13-/m0/s1
InChIKeyXEBMTHLSGGDFEG-YKWSONSWSA-N
MW368.41 g/mol
LogP2.26
Rot. Bonds6

About ethyl (E)-3-[(2S)-1-(4-nitrophenyl)sulfonylpiperidin-2-yl]prop-2-enoate

ethyl (E)-3-[(2S)-1-(4-nitrophenyl)sulfonylpiperidin-2-yl]prop-2-enoate (PubChem CID 164668000) has the molecular formula C16H20N2O6S and a molecular weight of 368.41 g/mol. Its IUPAC name is ethyl (E)-3-[(2S)-1-(4-nitrophenyl)sulfonylpiperidin-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(2S)-1-(4-nitrophenyl)sulfonylpiperidin-2-yl]prop-2-enoate
PubChem CID164668000
Molecular FormulaC16H20N2O6S
Molecular Weight368.41 g/mol
Exact Mass368.10
IUPAC Nameethyl (E)-3-[(2S)-1-(4-nitrophenyl)sulfonylpiperidin-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@@H]1CCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H20N2O6S/c1-2-24-16(19)11-8-13-5-3-4-12-17(13)25(22,23)15-9-6-14(7-10-15)18(20)21/h6-11,13H,2-5,12H2,1H3/b11-8+/t13-/m0/s1
InChIKeyXEBMTHLSGGDFEG-YKWSONSWSA-N
XLogP2.26
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(2S)-1-(4-nitrophenyl)sulfonylpiperidin-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(2S)-1-(4-nitrophenyl)sulfonylpiperidin-2-yl]prop-2-enoate (CID 164668000) is ethyl (E)-3-[(2S)-1-(4-nitrophenyl)sulfonylpiperidin-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(2S)-1-(4-nitrophenyl)sulfonylpiperidin-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(2S)-1-(4-nitrophenyl)sulfonylpiperidin-2-yl]prop-2-enoate is CCOC(=O)/C=C/[C@@H]1CCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (E)-3-[(2S)-1-(4-nitrophenyl)sulfonylpiperidin-2-yl]prop-2-enoate?
The InChIKey is XEBMTHLSGGDFEG-YKWSONSWSA-N. The full InChI is InChI=1S/C16H20N2O6S/c1-2-24-16(19)11-8-13-5-3-4-12-17(13)25(22,23)15-9-6-14(7-10-15)18(20)21/h6-11,13H,2-5,12H2,1H3/b11-8+/t13-/m0/s1.
What are the key properties of ethyl (E)-3-[(2S)-1-(4-nitrophenyl)sulfonylpiperidin-2-yl]prop-2-enoate?
ethyl (E)-3-[(2S)-1-(4-nitrophenyl)sulfonylpiperidin-2-yl]prop-2-enoate has a molecular weight of 368.41 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(2S)-1-(4-nitrophenyl)sulfonylpiperidin-2-yl]prop-2-enoate is sourced from PubChem (CID 164668000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).