N-[(2E,4E)-2,4-bis[(4-cyanophenyl)methylidene]-3-oxohexyl]-2-(methylamino)ethanesulfonamide

C25H26N4O3S — CID 139476608

IUPACN-[(2E,4E)-2,4-bis[(4-cyanophenyl)methylidene]-3-oxohexyl]-2-(methylamino)ethanesulfonamide
SMILESCC/C(=C\c1ccc(C#N)cc1)C(=O)/C(=C/c1ccc(C#N)cc1)CNS(=O)(=O)CCNC
InChIInChI=1S/C25H26N4O3S/c1-3-23(14-19-4-8-21(16-26)9-5-19)25(30)24(18-29-33(31,32)13-12-28-2)15-20-6-10-22(17-27)11-7-20/h4-11,14-15,28-29H,3,12-13,18H2,1-2H3/b23-14+,24-15+
InChIKeyAFTUCICPDFLJNE-OZEVPFDHSA-N
MW462.58 g/mol
LogP3.01
Rot. Bonds11

About N-[(2E,4E)-2,4-bis[(4-cyanophenyl)methylidene]-3-oxohexyl]-2-(methylamino)ethanesulfonamide

N-[(2E,4E)-2,4-bis[(4-cyanophenyl)methylidene]-3-oxohexyl]-2-(methylamino)ethanesulfonamide (PubChem CID 139476608) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is N-[(2E,4E)-2,4-bis[(4-cyanophenyl)methylidene]-3-oxohexyl]-2-(methylamino)ethanesulfonamide.

Molecular Properties

Compound NameN-[(2E,4E)-2,4-bis[(4-cyanophenyl)methylidene]-3-oxohexyl]-2-(methylamino)ethanesulfonamide
PubChem CID139476608
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC NameN-[(2E,4E)-2,4-bis[(4-cyanophenyl)methylidene]-3-oxohexyl]-2-(methylamino)ethanesulfonamide
SMILESCC/C(=C\c1ccc(C#N)cc1)C(=O)/C(=C/c1ccc(C#N)cc1)CNS(=O)(=O)CCNC
InChIInChI=1S/C25H26N4O3S/c1-3-23(14-19-4-8-21(16-26)9-5-19)25(30)24(18-29-33(31,32)13-12-28-2)15-20-6-10-22(17-27)11-7-20/h4-11,14-15,28-29H,3,12-13,18H2,1-2H3/b23-14+,24-15+
InChIKeyAFTUCICPDFLJNE-OZEVPFDHSA-N
XLogP3.01
TPSA122.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-[methyl(prop-2-ynyl)amino]propylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 139476607
N-[(2E,4E)-2-[(4-cyanophenyl)methylidene]-4-ethyl-6-methylidene-3-oxoocta-4,7-dienyl]-2-(dimethylamino)ethanesulfonamide
CID 139476615
4-[(E)-[(5E)-1-[3-(dimethylamino)propylsulfonyl]-5-(2-methylidenebut-3-enylidene)-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 139476618
4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 139476669
4-[(E)-[(5E)-1-[3-[3-azidopropyl(methyl)amino]propylsulfonyl]-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 139476670
4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile
CID 139476679
4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[2-(dimethylamino)ethylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 139476685
4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[2-(methylamino)ethylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 139476691
4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[4-(dimethylamino)butylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 139476692
N-[(2E,4E)-2,4-bis[(4-cyanophenyl)methylidene]-3-oxohexyl]-3-(methylamino)propane-1-sulfonamide
CID 139477592
4-[(1Z,4Z)-5-(4-cyanophenyl)-2-ethyl-4-(methylaminomethyl)-3-oxopenta-1,4-dienyl]benzonitrile
CID 139477593
4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[4-(dimethylamino)butylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile
CID 139477601

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4E)-2,4-bis[(4-cyanophenyl)methylidene]-3-oxohexyl]-2-(methylamino)ethanesulfonamide?
The IUPAC name of N-[(2E,4E)-2,4-bis[(4-cyanophenyl)methylidene]-3-oxohexyl]-2-(methylamino)ethanesulfonamide (CID 139476608) is N-[(2E,4E)-2,4-bis[(4-cyanophenyl)methylidene]-3-oxohexyl]-2-(methylamino)ethanesulfonamide.
What is the SMILES notation for N-[(2E,4E)-2,4-bis[(4-cyanophenyl)methylidene]-3-oxohexyl]-2-(methylamino)ethanesulfonamide?
The canonical SMILES for N-[(2E,4E)-2,4-bis[(4-cyanophenyl)methylidene]-3-oxohexyl]-2-(methylamino)ethanesulfonamide is CC/C(=C\c1ccc(C#N)cc1)C(=O)/C(=C/c1ccc(C#N)cc1)CNS(=O)(=O)CCNC.
What is the InChIKey of N-[(2E,4E)-2,4-bis[(4-cyanophenyl)methylidene]-3-oxohexyl]-2-(methylamino)ethanesulfonamide?
The InChIKey is AFTUCICPDFLJNE-OZEVPFDHSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-3-23(14-19-4-8-21(16-26)9-5-19)25(30)24(18-29-33(31,32)13-12-28-2)15-20-6-10-22(17-27)11-7-20/h4-11,14-15,28-29H,3,12-13,18H2,1-2H3/b23-14+,24-15+.
What are the key properties of N-[(2E,4E)-2,4-bis[(4-cyanophenyl)methylidene]-3-oxohexyl]-2-(methylamino)ethanesulfonamide?
N-[(2E,4E)-2,4-bis[(4-cyanophenyl)methylidene]-3-oxohexyl]-2-(methylamino)ethanesulfonamide has a molecular weight of 462.58 g/mol, XLogP of 3.01, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4E)-2,4-bis[(4-cyanophenyl)methylidene]-3-oxohexyl]-2-(methylamino)ethanesulfonamide is sourced from PubChem (CID 139476608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).