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

C27H30N4O3S — CID 139477601

IUPAC4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[4-(dimethylamino)butylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile
SMILESCN(C)CCCCS(=O)(=O)N1C/C(=C\c2ccc(C#N)cc2)C(=O)C(Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C27H30N4O3S/c1-30(2)13-3-4-14-35(33,34)31-19-25(15-21-5-9-23(17-28)10-6-21)27(32)26(20-31)16-22-7-11-24(18-29)12-8-22/h5-12,15,26H,3-4,13-14,16,19-20H2,1-2H3/b25-15+
InChIKeyVRPBERRKKNNAFH-MFKUBSTISA-N
MW490.63 g/mol
LogP3.23
Rot. Bonds9

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

4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[4-(dimethylamino)butylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile (PubChem CID 139477601) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is 4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[4-(dimethylamino)butylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[4-(dimethylamino)butylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile
PubChem CID139477601
Molecular FormulaC27H30N4O3S
Molecular Weight490.63 g/mol
Exact Mass490.20
IUPAC Name4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[4-(dimethylamino)butylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile
SMILESCN(C)CCCCS(=O)(=O)N1C/C(=C\c2ccc(C#N)cc2)C(=O)C(Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C27H30N4O3S/c1-30(2)13-3-4-14-35(33,34)31-19-25(15-21-5-9-23(17-28)10-6-21)27(32)26(20-31)16-22-7-11-24(18-29)12-8-22/h5-12,15,26H,3-4,13-14,16,19-20H2,1-2H3/b25-15+
InChIKeyVRPBERRKKNNAFH-MFKUBSTISA-N
XLogP3.23
TPSA105.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 53.23
H-Bond Donors ≤ 50
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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Related Compounds

(3-fluoro-4-phenylphenyl)-[(3R)-1-propan-2-ylsulfonylpiperidin-3-yl]methanone
CID 25366958
(3-fluoro-4-phenylphenyl)-[(3S)-1-propan-2-ylsulfonylpiperidin-3-yl]methanone
CID 25366963
[(3R)-1-ethylsulfonylpiperidin-3-yl]-(3-fluoro-4-phenylphenyl)methanone
CID 42527567
[(3S)-1-ethylsulfonylpiperidin-3-yl]-(3-fluoro-4-phenylphenyl)methanone
CID 42527568
(2-Fluoro-4-biphenylyl)[1-(isopropylsulfonyl)-3-piperidinyl]methanone
CID 45201285
[1-(Ethylsulfonyl)-3-piperidinyl](2-fluoro-4-biphenylyl)methanone
CID 45208600
[1-[(4-Fluorophenyl)methylsulfonyl]piperidin-4-yl]-(4-methylphenyl)methanone
CID 55913303
(4-Fluorophenyl)-[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]methanone
CID 110394120
[1-[(4-Fluorophenyl)methylsulfonyl]piperidin-3-yl]-(4-methylphenyl)methanone
CID 110394657
(4-Fluorophenyl)-[1-[(4-methylphenyl)methylsulfonyl]piperidin-3-yl]methanone
CID 110394843
3-[(4-Phenacylpiperazin-1-yl)sulfonylmethyl]benzonitrile
CID 11292026
2-[4-[(4-Phenacylpiperazin-1-yl)sulfonylmethyl]phenyl]benzonitrile
CID 11465322

Frequently Asked Questions

What is the IUPAC name of 4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[4-(dimethylamino)butylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[4-(dimethylamino)butylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile (CID 139477601) is 4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[4-(dimethylamino)butylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[4-(dimethylamino)butylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[4-(dimethylamino)butylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile is CN(C)CCCCS(=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-[4-(dimethylamino)butylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile?
The InChIKey is VRPBERRKKNNAFH-MFKUBSTISA-N. The full InChI is InChI=1S/C27H30N4O3S/c1-30(2)13-3-4-14-35(33,34)31-19-25(15-21-5-9-23(17-28)10-6-21)27(32)26(20-31)16-22-7-11-24(18-29)12-8-22/h5-12,15,26H,3-4,13-14,16,19-20H2,1-2H3/b25-15+.
What are the key properties of 4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[4-(dimethylamino)butylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile?
4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[4-(dimethylamino)butylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile has a molecular weight of 490.63 g/mol, XLogP of 3.23, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[4-(dimethylamino)butylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 139477601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).