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

C50H50ClN7O6S2 — CID 159828440

IUPAC4-[[(5E)-1-(3-chloropropylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-yl]methyl]benzonitrile;4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile
SMILESCN(C)CCCS(=O)(=O)N1C/C(=C\c2ccc(C#N)cc2)C(=O)C(Cc2ccc(C#N)cc2)C1.N#Cc1ccc(/C=C2\CN(S(=O)(=O)CCCCl)CC(Cc3ccc(C#N)cc3)C2=O)cc1
InChIInChI=1S/C26H28N4O3S.C24H22ClN3O3S/c1-29(2)12-3-13-34(32,33)30-18-24(14-20-4-8-22(16-27)9-5-20)26(31)25(19-30)15-21-6-10-23(17-28)11-7-21;25-10-1-11-32(30,31)28-16-22(12-18-2-6-20(14-26)7-3-18)24(29)23(17-28)13-19-4-8-21(15-27)9-5-19/h4-11,14,25H,3,12-13,15,18-19H2,1-2H3;2-9,12,23H,1,10-11,13,16-17H2/b24-14+;22-12+
InChIKeyNNDMGYDGTCRTRQ-FBDDBYBXSA-N
MW944.58 g/mol
LogP6.35
Rot. Bonds15

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

4-[[(5E)-1-(3-chloropropylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-yl]methyl]benzonitrile;4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile (PubChem CID 159828440) has the molecular formula C50H50ClN7O6S2 and a molecular weight of 944.58 g/mol. Its IUPAC name is 4-[[(5E)-1-(3-chloropropylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-yl]methyl]benzonitrile;4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(5E)-1-(3-chloropropylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-yl]methyl]benzonitrile;4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile
PubChem CID159828440
Molecular FormulaC50H50ClN7O6S2
Molecular Weight944.58 g/mol
Exact Mass943.30
IUPAC Name4-[[(5E)-1-(3-chloropropylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-yl]methyl]benzonitrile;4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile
SMILESCN(C)CCCS(=O)(=O)N1C/C(=C\c2ccc(C#N)cc2)C(=O)C(Cc2ccc(C#N)cc2)C1.N#Cc1ccc(/C=C2\CN(S(=O)(=O)CCCCl)CC(Cc3ccc(C#N)cc3)C2=O)cc1
InChIInChI=1S/C26H28N4O3S.C24H22ClN3O3S/c1-29(2)12-3-13-34(32,33)30-18-24(14-20-4-8-22(16-27)9-5-20)26(31)25(19-30)15-21-6-10-23(17-28)11-7-21;25-10-1-11-32(30,31)28-16-22(12-18-2-6-20(14-26)7-3-18)24(29)23(17-28)13-19-4-8-21(15-27)9-5-19/h4-11,14,25H,3,12-13,15,18-19H2,1-2H3;2-9,12,23H,1,10-11,13,16-17H2/b24-14+;22-12+
InChIKeyNNDMGYDGTCRTRQ-FBDDBYBXSA-N
XLogP6.35
TPSA207.30 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500944.58
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[[(5E)-1-(3-chloropropylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-yl]methyl]benzonitrile;4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile with MolForge

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Related Compounds

4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile
CID 139476679
4-[[(5E)-1-(3-chloropropylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-yl]methyl]benzonitrile
CID 139476680
4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[4-(dimethylamino)butylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile
CID 139477601
4-[[1-(3-Chloropropylsulfonyl)-4-oxopiperidin-3-yl]methyl]benzonitrile;4-[(4-oxopiperidin-3-yl)methyl]benzonitrile
CID 157315695
4-[[(5E)-1-(3-chloropropylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-yl]methyl]benzonitrile;4-[[1-(3-chloropropylsulfonyl)-4-oxopiperidin-3-yl]methyl]benzonitrile
CID 158089610

Frequently Asked Questions

What is the IUPAC name of 4-[[(5E)-1-(3-chloropropylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-yl]methyl]benzonitrile;4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(5E)-1-(3-chloropropylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-yl]methyl]benzonitrile;4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile (CID 159828440) is 4-[[(5E)-1-(3-chloropropylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-yl]methyl]benzonitrile;4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(5E)-1-(3-chloropropylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-yl]methyl]benzonitrile;4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(5E)-1-(3-chloropropylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-yl]methyl]benzonitrile;4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile is CN(C)CCCS(=O)(=O)N1C/C(=C\c2ccc(C#N)cc2)C(=O)C(Cc2ccc(C#N)cc2)C1.N#Cc1ccc(/C=C2\CN(S(=O)(=O)CCCCl)CC(Cc3ccc(C#N)cc3)C2=O)cc1.
What is the InChIKey of 4-[[(5E)-1-(3-chloropropylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-yl]methyl]benzonitrile;4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile?
The InChIKey is NNDMGYDGTCRTRQ-FBDDBYBXSA-N. The full InChI is InChI=1S/C26H28N4O3S.C24H22ClN3O3S/c1-29(2)12-3-13-34(32,33)30-18-24(14-20-4-8-22(16-27)9-5-20)26(31)25(19-30)15-21-6-10-23(17-28)11-7-21;25-10-1-11-32(30,31)28-16-22(12-18-2-6-20(14-26)7-3-18)24(29)23(17-28)13-19-4-8-21(15-27)9-5-19/h4-11,14,25H,3,12-13,15,18-19H2,1-2H3;2-9,12,23H,1,10-11,13,16-17H2/b24-14+;22-12+.
What are the key properties of 4-[[(5E)-1-(3-chloropropylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-yl]methyl]benzonitrile;4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile?
4-[[(5E)-1-(3-chloropropylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-yl]methyl]benzonitrile;4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile has a molecular weight of 944.58 g/mol, XLogP of 6.35, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5E)-1-(3-chloropropylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-yl]methyl]benzonitrile;4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 159828440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).