N-[(2E,4E)-2-[(4-cyanophenyl)methylidene]-4-ethyl-6-methylidene-3-oxoocta-4,7-dienyl]-2-(dimethylamino)ethanesulfonamide

C23H29N3O3S — CID 139476615

IUPACN-[(2E,4E)-2-[(4-cyanophenyl)methylidene]-4-ethyl-6-methylidene-3-oxoocta-4,7-dienyl]-2-(dimethylamino)ethanesulfonamide
SMILESC=CC(=C)/C=C(\CC)C(=O)/C(=C/c1ccc(C#N)cc1)CNS(=O)(=O)CCN(C)C
InChIInChI=1S/C23H29N3O3S/c1-6-18(3)14-21(7-2)23(27)22(15-19-8-10-20(16-24)11-9-19)17-25-30(28,29)13-12-26(4)5/h6,8-11,14-15,25H,1,3,7,12-13,17H2,2,4-5H3/b21-14+,22-15+
InChIKeyNSVFOCUKTUOKIS-NNFYUIBOSA-N
MW427.57 g/mol
LogP3.07
Rot. Bonds12

About N-[(2E,4E)-2-[(4-cyanophenyl)methylidene]-4-ethyl-6-methylidene-3-oxoocta-4,7-dienyl]-2-(dimethylamino)ethanesulfonamide

N-[(2E,4E)-2-[(4-cyanophenyl)methylidene]-4-ethyl-6-methylidene-3-oxoocta-4,7-dienyl]-2-(dimethylamino)ethanesulfonamide (PubChem CID 139476615) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is N-[(2E,4E)-2-[(4-cyanophenyl)methylidene]-4-ethyl-6-methylidene-3-oxoocta-4,7-dienyl]-2-(dimethylamino)ethanesulfonamide.

Molecular Properties

Compound NameN-[(2E,4E)-2-[(4-cyanophenyl)methylidene]-4-ethyl-6-methylidene-3-oxoocta-4,7-dienyl]-2-(dimethylamino)ethanesulfonamide
PubChem CID139476615
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC NameN-[(2E,4E)-2-[(4-cyanophenyl)methylidene]-4-ethyl-6-methylidene-3-oxoocta-4,7-dienyl]-2-(dimethylamino)ethanesulfonamide
SMILESC=CC(=C)/C=C(\CC)C(=O)/C(=C/c1ccc(C#N)cc1)CNS(=O)(=O)CCN(C)C
InChIInChI=1S/C23H29N3O3S/c1-6-18(3)14-21(7-2)23(27)22(15-19-8-10-20(16-24)11-9-19)17-25-30(28,29)13-12-26(4)5/h6,8-11,14-15,25H,1,3,7,12-13,17H2,2,4-5H3/b21-14+,22-15+
InChIKeyNSVFOCUKTUOKIS-NNFYUIBOSA-N
XLogP3.07
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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-bis[(4-cyanophenyl)methylidene]-3-oxohexyl]-2-(methylamino)ethanesulfonamide
CID 139476608
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-[(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
N-[(2Z,4Z)-2,4-bis[(4-cyanophenyl)methylidene]-3-oxohexyl]-3-(methylamino)propane-1-sulfonamide
CID 139477612
N-[(4E)-2-[(4-cyanophenyl)methyl]-4-[(4-cyanophenyl)methylidene]-3-oxohexyl]pentane-1-sulfonamide
CID 139477633
CID 146917676
CID 146917676

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4E)-2-[(4-cyanophenyl)methylidene]-4-ethyl-6-methylidene-3-oxoocta-4,7-dienyl]-2-(dimethylamino)ethanesulfonamide?
The IUPAC name of N-[(2E,4E)-2-[(4-cyanophenyl)methylidene]-4-ethyl-6-methylidene-3-oxoocta-4,7-dienyl]-2-(dimethylamino)ethanesulfonamide (CID 139476615) is N-[(2E,4E)-2-[(4-cyanophenyl)methylidene]-4-ethyl-6-methylidene-3-oxoocta-4,7-dienyl]-2-(dimethylamino)ethanesulfonamide.
What is the SMILES notation for N-[(2E,4E)-2-[(4-cyanophenyl)methylidene]-4-ethyl-6-methylidene-3-oxoocta-4,7-dienyl]-2-(dimethylamino)ethanesulfonamide?
The canonical SMILES for N-[(2E,4E)-2-[(4-cyanophenyl)methylidene]-4-ethyl-6-methylidene-3-oxoocta-4,7-dienyl]-2-(dimethylamino)ethanesulfonamide is C=CC(=C)/C=C(\CC)C(=O)/C(=C/c1ccc(C#N)cc1)CNS(=O)(=O)CCN(C)C.
What is the InChIKey of N-[(2E,4E)-2-[(4-cyanophenyl)methylidene]-4-ethyl-6-methylidene-3-oxoocta-4,7-dienyl]-2-(dimethylamino)ethanesulfonamide?
The InChIKey is NSVFOCUKTUOKIS-NNFYUIBOSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-6-18(3)14-21(7-2)23(27)22(15-19-8-10-20(16-24)11-9-19)17-25-30(28,29)13-12-26(4)5/h6,8-11,14-15,25H,1,3,7,12-13,17H2,2,4-5H3/b21-14+,22-15+.
What are the key properties of N-[(2E,4E)-2-[(4-cyanophenyl)methylidene]-4-ethyl-6-methylidene-3-oxoocta-4,7-dienyl]-2-(dimethylamino)ethanesulfonamide?
N-[(2E,4E)-2-[(4-cyanophenyl)methylidene]-4-ethyl-6-methylidene-3-oxoocta-4,7-dienyl]-2-(dimethylamino)ethanesulfonamide has a molecular weight of 427.57 g/mol, XLogP of 3.07, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4E)-2-[(4-cyanophenyl)methylidene]-4-ethyl-6-methylidene-3-oxoocta-4,7-dienyl]-2-(dimethylamino)ethanesulfonamide is sourced from PubChem (CID 139476615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).