4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-(methylamino)propylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile;ethane

C27H32N4O3S — CID 153340443

IUPAC4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-(methylamino)propylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile;ethane
SMILESCC.CNCCCS(=O)(=O)N1C/C(=C\c2ccc(C#N)cc2)C(=O)C(Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C25H26N4O3S.C2H6/c1-28-11-2-12-33(31,32)29-17-23(13-19-3-7-21(15-26)8-4-19)25(30)24(18-29)14-20-5-9-22(16-27)10-6-20;1-2/h3-10,13,24,28H,2,11-12,14,17-18H2,1H3;1-2H3/b23-13+;
InChIKeyGHFFUGOMMVTEOP-PUZWSPMBSA-N
MW492.65 g/mol
LogP3.52
Rot. Bonds8

About 4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-(methylamino)propylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile;ethane

4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-(methylamino)propylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile;ethane (PubChem CID 153340443) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is 4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-(methylamino)propylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile;ethane.

Molecular Properties

Compound Name4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-(methylamino)propylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile;ethane
PubChem CID153340443
Molecular FormulaC27H32N4O3S
Molecular Weight492.65 g/mol
Exact Mass492.22
IUPAC Name4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-(methylamino)propylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile;ethane
SMILESCC.CNCCCS(=O)(=O)N1C/C(=C\c2ccc(C#N)cc2)C(=O)C(Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C25H26N4O3S.C2H6/c1-28-11-2-12-33(31,32)29-17-23(13-19-3-7-21(15-26)8-4-19)25(30)24(18-29)14-20-5-9-22(16-27)10-6-20;1-2/h3-10,13,24,28H,2,11-12,14,17-18H2,1H3;1-2H3/b23-13+;
InChIKeyGHFFUGOMMVTEOP-PUZWSPMBSA-N
XLogP3.52
TPSA114.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-(methylamino)propylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile;ethane?
The IUPAC name of 4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-(methylamino)propylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile;ethane (CID 153340443) is 4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-(methylamino)propylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile;ethane.
What is the SMILES notation for 4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-(methylamino)propylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile;ethane?
The canonical SMILES for 4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-(methylamino)propylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile;ethane is CC.CNCCCS(=O)(=O)N1C/C(=C\c2ccc(C#N)cc2)C(=O)C(Cc2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-(methylamino)propylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile;ethane?
The InChIKey is GHFFUGOMMVTEOP-PUZWSPMBSA-N. The full InChI is InChI=1S/C25H26N4O3S.C2H6/c1-28-11-2-12-33(31,32)29-17-23(13-19-3-7-21(15-26)8-4-19)25(30)24(18-29)14-20-5-9-22(16-27)10-6-20;1-2/h3-10,13,24,28H,2,11-12,14,17-18H2,1H3;1-2H3/b23-13+;.
What are the key properties of 4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-(methylamino)propylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile;ethane?
4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-(methylamino)propylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile;ethane has a molecular weight of 492.65 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-(methylamino)propylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile;ethane is sourced from PubChem (CID 153340443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).