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

C29H33ClN4O4S — CID 157315695

IUPAC4-[[1-(3-chloropropylsulfonyl)-4-oxopiperidin-3-yl]methyl]benzonitrile;4-[(4-oxopiperidin-3-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CC2CN(S(=O)(=O)CCCCl)CCC2=O)cc1.N#Cc1ccc(CC2CNCCC2=O)cc1
InChIInChI=1S/C16H19ClN2O3S.C13H14N2O/c17-7-1-9-23(21,22)19-8-6-16(20)15(12-19)10-13-2-4-14(11-18)5-3-13;14-8-11-3-1-10(2-4-11)7-12-9-15-6-5-13(12)16/h2-5,15H,1,6-10,12H2;1-4,12,15H,5-7,9H2
InChIKeyBDOIDJZQDWLLQP-UHFFFAOYSA-N
MW569.13 g/mol
LogP3.23
Rot. Bonds8

About 4-[[1-(3-chloropropylsulfonyl)-4-oxopiperidin-3-yl]methyl]benzonitrile;4-[(4-oxopiperidin-3-yl)methyl]benzonitrile

4-[[1-(3-chloropropylsulfonyl)-4-oxopiperidin-3-yl]methyl]benzonitrile;4-[(4-oxopiperidin-3-yl)methyl]benzonitrile (PubChem CID 157315695) has the molecular formula C29H33ClN4O4S and a molecular weight of 569.13 g/mol. Its IUPAC name is 4-[[1-(3-chloropropylsulfonyl)-4-oxopiperidin-3-yl]methyl]benzonitrile;4-[(4-oxopiperidin-3-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[[1-(3-chloropropylsulfonyl)-4-oxopiperidin-3-yl]methyl]benzonitrile;4-[(4-oxopiperidin-3-yl)methyl]benzonitrile
PubChem CID157315695
Molecular FormulaC29H33ClN4O4S
Molecular Weight569.13 g/mol
Exact Mass568.19
IUPAC Name4-[[1-(3-chloropropylsulfonyl)-4-oxopiperidin-3-yl]methyl]benzonitrile;4-[(4-oxopiperidin-3-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CC2CN(S(=O)(=O)CCCCl)CCC2=O)cc1.N#Cc1ccc(CC2CNCCC2=O)cc1
InChIInChI=1S/C16H19ClN2O3S.C13H14N2O/c17-7-1-9-23(21,22)19-8-6-16(20)15(12-19)10-13-2-4-14(11-18)5-3-13;14-8-11-3-1-10(2-4-11)7-12-9-15-6-5-13(12)16/h2-5,15H,1,6-10,12H2;1-4,12,15H,5-7,9H2
InChIKeyBDOIDJZQDWLLQP-UHFFFAOYSA-N
XLogP3.23
TPSA131.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.13
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-(3-Chloropropylsulfonyl)-4-oxopiperidin-3-yl]methyl]benzonitrile
CID 139476610
4-[[(5E)-1-(3-chloropropylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-yl]methyl]benzonitrile
CID 139476680
4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-(methylamino)propylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile;ethane
CID 153340443
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
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
4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-(methylamino)propylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile
CID 153340444

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-chloropropylsulfonyl)-4-oxopiperidin-3-yl]methyl]benzonitrile;4-[(4-oxopiperidin-3-yl)methyl]benzonitrile?
The IUPAC name of 4-[[1-(3-chloropropylsulfonyl)-4-oxopiperidin-3-yl]methyl]benzonitrile;4-[(4-oxopiperidin-3-yl)methyl]benzonitrile (CID 157315695) is 4-[[1-(3-chloropropylsulfonyl)-4-oxopiperidin-3-yl]methyl]benzonitrile;4-[(4-oxopiperidin-3-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[[1-(3-chloropropylsulfonyl)-4-oxopiperidin-3-yl]methyl]benzonitrile;4-[(4-oxopiperidin-3-yl)methyl]benzonitrile?
The canonical SMILES for 4-[[1-(3-chloropropylsulfonyl)-4-oxopiperidin-3-yl]methyl]benzonitrile;4-[(4-oxopiperidin-3-yl)methyl]benzonitrile is N#Cc1ccc(CC2CN(S(=O)(=O)CCCCl)CCC2=O)cc1.N#Cc1ccc(CC2CNCCC2=O)cc1.
What is the InChIKey of 4-[[1-(3-chloropropylsulfonyl)-4-oxopiperidin-3-yl]methyl]benzonitrile;4-[(4-oxopiperidin-3-yl)methyl]benzonitrile?
The InChIKey is BDOIDJZQDWLLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O3S.C13H14N2O/c17-7-1-9-23(21,22)19-8-6-16(20)15(12-19)10-13-2-4-14(11-18)5-3-13;14-8-11-3-1-10(2-4-11)7-12-9-15-6-5-13(12)16/h2-5,15H,1,6-10,12H2;1-4,12,15H,5-7,9H2.
What are the key properties of 4-[[1-(3-chloropropylsulfonyl)-4-oxopiperidin-3-yl]methyl]benzonitrile;4-[(4-oxopiperidin-3-yl)methyl]benzonitrile?
4-[[1-(3-chloropropylsulfonyl)-4-oxopiperidin-3-yl]methyl]benzonitrile;4-[(4-oxopiperidin-3-yl)methyl]benzonitrile has a molecular weight of 569.13 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-chloropropylsulfonyl)-4-oxopiperidin-3-yl]methyl]benzonitrile;4-[(4-oxopiperidin-3-yl)methyl]benzonitrile is sourced from PubChem (CID 157315695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).