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

C40H41Cl2N5O6S2 — CID 158089610

IUPAC4-[[(5E)-1-(3-chloropropylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-yl]methyl]benzonitrile;4-[[1-(3-chloropropylsulfonyl)-4-oxopiperidin-3-yl]methyl]benzonitrile
SMILESN#Cc1ccc(/C=C2\CN(S(=O)(=O)CCCCl)CC(Cc3ccc(C#N)cc3)C2=O)cc1.N#Cc1ccc(CC2CN(S(=O)(=O)CCCCl)CCC2=O)cc1
InChIInChI=1S/C24H22ClN3O3S.C16H19ClN2O3S/c25-10-1-11-32(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;17-7-1-9-23(21,22)19-8-6-16(20)15(12-19)10-13-2-4-14(11-18)5-3-13/h2-9,12,23H,1,10-11,13,16-17H2;2-5,15H,1,6-10,12H2/b22-12+;
InChIKeyFNXZBBVPDPVSOX-RSRKELGKSA-N
MW822.84 g/mol
LogP5.47
Rot. Bonds13

About 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

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 (PubChem CID 158089610) has the molecular formula C40H41Cl2N5O6S2 and a molecular weight of 822.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(5E)-1-(3-chloropropylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-yl]methyl]benzonitrile;4-[[1-(3-chloropropylsulfonyl)-4-oxopiperidin-3-yl]methyl]benzonitrile
PubChem CID158089610
Molecular FormulaC40H41Cl2N5O6S2
Molecular Weight822.84 g/mol
Exact Mass821.19
IUPAC Name4-[[(5E)-1-(3-chloropropylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-yl]methyl]benzonitrile;4-[[1-(3-chloropropylsulfonyl)-4-oxopiperidin-3-yl]methyl]benzonitrile
SMILESN#Cc1ccc(/C=C2\CN(S(=O)(=O)CCCCl)CC(Cc3ccc(C#N)cc3)C2=O)cc1.N#Cc1ccc(CC2CN(S(=O)(=O)CCCCl)CCC2=O)cc1
InChIInChI=1S/C24H22ClN3O3S.C16H19ClN2O3S/c25-10-1-11-32(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;17-7-1-9-23(21,22)19-8-6-16(20)15(12-19)10-13-2-4-14(11-18)5-3-13/h2-9,12,23H,1,10-11,13,16-17H2;2-5,15H,1,6-10,12H2/b22-12+;
InChIKeyFNXZBBVPDPVSOX-RSRKELGKSA-N
XLogP5.47
TPSA180.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.84
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[[1-(3-chloropropylsulfonyl)-4-oxopiperidin-3-yl]methyl]benzonitrile with MolForge

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Related Compounds

4-[[1-(3-Chloropropylsulfonyl)-4-oxopiperidin-3-yl]methyl]benzonitrile
CID 139476610
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-[(E)-[(5E)-1-(3-chloropropylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 139477317
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-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile
CID 159828440

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-[[1-(3-chloropropylsulfonyl)-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-[[1-(3-chloropropylsulfonyl)-4-oxopiperidin-3-yl]methyl]benzonitrile (CID 158089610) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1ccc(/C=C2\CN(S(=O)(=O)CCCCl)CC(Cc3ccc(C#N)cc3)C2=O)cc1.N#Cc1ccc(CC2CN(S(=O)(=O)CCCCl)CCC2=O)cc1.
What is the InChIKey of 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?
The InChIKey is FNXZBBVPDPVSOX-RSRKELGKSA-N. The full InChI is InChI=1S/C24H22ClN3O3S.C16H19ClN2O3S/c25-10-1-11-32(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;17-7-1-9-23(21,22)19-8-6-16(20)15(12-19)10-13-2-4-14(11-18)5-3-13/h2-9,12,23H,1,10-11,13,16-17H2;2-5,15H,1,6-10,12H2/b22-12+;.
What are the key properties of 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?
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 has a molecular weight of 822.84 g/mol, XLogP of 5.47, 13 rotatable bonds, 0 hydrogen bond donors, and 9 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-[[1-(3-chloropropylsulfonyl)-4-oxopiperidin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 158089610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).