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

C16H19ClN2O3S — CID 139476610

IUPAC4-[[1-(3-chloropropylsulfonyl)-4-oxopiperidin-3-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CC2CN(S(=O)(=O)CCCCl)CCC2=O)cc1
InChIInChI=1S/C16H19ClN2O3S/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/h2-5,15H,1,6-10,12H2
InChIKeyNFTMQNMQLIESHK-UHFFFAOYSA-N
MW354.86 g/mol
LogP1.95
Rot. Bonds6

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

4-[[1-(3-chloropropylsulfonyl)-4-oxopiperidin-3-yl]methyl]benzonitrile (PubChem CID 139476610) has the molecular formula C16H19ClN2O3S and a molecular weight of 354.86 g/mol. Its IUPAC name is 4-[[1-(3-chloropropylsulfonyl)-4-oxopiperidin-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[1-(3-chloropropylsulfonyl)-4-oxopiperidin-3-yl]methyl]benzonitrile
PubChem CID139476610
Molecular FormulaC16H19ClN2O3S
Molecular Weight354.86 g/mol
Exact Mass354.08
IUPAC Name4-[[1-(3-chloropropylsulfonyl)-4-oxopiperidin-3-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CC2CN(S(=O)(=O)CCCCl)CCC2=O)cc1
InChIInChI=1S/C16H19ClN2O3S/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/h2-5,15H,1,6-10,12H2
InChIKeyNFTMQNMQLIESHK-UHFFFAOYSA-N
XLogP1.95
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.86
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[1-(3-chloropropylsulfonyl)piperidin-4-yl]-2-phenylacetonitrile
CID 60150002
(2S)-2-[1-(3-chloropropylsulfonyl)piperidin-4-yl]-2-phenylacetonitrile
CID 71729073
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-chloropropylsulfanyl)-5-[(4-cyanocyclohexa-2,4-dien-1-yl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 139477306
4-[(E)-[(5E)-1-(2-chloroethylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 139477309
4-[(E)-[(5E)-1-(3-chloropropylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 139477317
4-[(E)-[(5Z)-1-(2-chloroethylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 139477596
4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[4-(dimethylamino)butylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile
CID 139477601
1-(1-Butylsulfonylpiperidin-3-yl)-4-phenylbutan-1-one
CID 147480192
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-[[1-(3-chloropropylsulfonyl)-4-oxopiperidin-3-yl]methyl]benzonitrile?
The IUPAC name of 4-[[1-(3-chloropropylsulfonyl)-4-oxopiperidin-3-yl]methyl]benzonitrile (CID 139476610) is 4-[[1-(3-chloropropylsulfonyl)-4-oxopiperidin-3-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[1-(3-chloropropylsulfonyl)-4-oxopiperidin-3-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[1-(3-chloropropylsulfonyl)-4-oxopiperidin-3-yl]methyl]benzonitrile is N#Cc1ccc(CC2CN(S(=O)(=O)CCCCl)CCC2=O)cc1.
What is the InChIKey of 4-[[1-(3-chloropropylsulfonyl)-4-oxopiperidin-3-yl]methyl]benzonitrile?
The InChIKey is NFTMQNMQLIESHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O3S/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/h2-5,15H,1,6-10,12H2.
What are the key properties of 4-[[1-(3-chloropropylsulfonyl)-4-oxopiperidin-3-yl]methyl]benzonitrile?
4-[[1-(3-chloropropylsulfonyl)-4-oxopiperidin-3-yl]methyl]benzonitrile has a molecular weight of 354.86 g/mol, XLogP of 1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-chloropropylsulfonyl)-4-oxopiperidin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 139476610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).