N-[(2E,4E)-2,4-bis[(4-cyanophenyl)methylidene]-3-oxohexyl]-3-(methylamino)propane-1-sulfonamide

C26H28N4O3S — CID 139477592

IUPACN-[(2E,4E)-2,4-bis[(4-cyanophenyl)methylidene]-3-oxohexyl]-3-(methylamino)propane-1-sulfonamide
SMILESCC/C(=C\c1ccc(C#N)cc1)C(=O)/C(=C/c1ccc(C#N)cc1)CNS(=O)(=O)CCCNC
InChIInChI=1S/C26H28N4O3S/c1-3-24(15-20-5-9-22(17-27)10-6-20)26(31)25(16-21-7-11-23(18-28)12-8-21)19-30-34(32,33)14-4-13-29-2/h5-12,15-16,29-30H,3-4,13-14,19H2,1-2H3/b24-15+,25-16+
InChIKeyGJVPXYIAHMTWOT-FEZYOMQXSA-N
MW476.60 g/mol
LogP3.40
Rot. Bonds12

About N-[(2E,4E)-2,4-bis[(4-cyanophenyl)methylidene]-3-oxohexyl]-3-(methylamino)propane-1-sulfonamide

N-[(2E,4E)-2,4-bis[(4-cyanophenyl)methylidene]-3-oxohexyl]-3-(methylamino)propane-1-sulfonamide (PubChem CID 139477592) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is N-[(2E,4E)-2,4-bis[(4-cyanophenyl)methylidene]-3-oxohexyl]-3-(methylamino)propane-1-sulfonamide.

Molecular Properties

Compound NameN-[(2E,4E)-2,4-bis[(4-cyanophenyl)methylidene]-3-oxohexyl]-3-(methylamino)propane-1-sulfonamide
PubChem CID139477592
Molecular FormulaC26H28N4O3S
Molecular Weight476.60 g/mol
Exact Mass476.19
IUPAC NameN-[(2E,4E)-2,4-bis[(4-cyanophenyl)methylidene]-3-oxohexyl]-3-(methylamino)propane-1-sulfonamide
SMILESCC/C(=C\c1ccc(C#N)cc1)C(=O)/C(=C/c1ccc(C#N)cc1)CNS(=O)(=O)CCCNC
InChIInChI=1S/C26H28N4O3S/c1-3-24(15-20-5-9-22(17-27)10-6-20)26(31)25(16-21-7-11-23(18-28)12-8-21)19-30-34(32,33)14-4-13-29-2/h5-12,15-16,29-30H,3-4,13-14,19H2,1-2H3/b24-15+,25-16+
InChIKeyGJVPXYIAHMTWOT-FEZYOMQXSA-N
XLogP3.40
TPSA122.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 53.40
H-Bond Donors ≤ 52
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

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
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
4-[(E)-[(5E)-1-(2-chloroethylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 139477309
4-[(1Z,4Z)-5-(4-cyanophenyl)-2-ethyl-4-(methylaminomethyl)-3-oxopenta-1,4-dienyl]benzonitrile
CID 139477593

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4E)-2,4-bis[(4-cyanophenyl)methylidene]-3-oxohexyl]-3-(methylamino)propane-1-sulfonamide?
The IUPAC name of N-[(2E,4E)-2,4-bis[(4-cyanophenyl)methylidene]-3-oxohexyl]-3-(methylamino)propane-1-sulfonamide (CID 139477592) is N-[(2E,4E)-2,4-bis[(4-cyanophenyl)methylidene]-3-oxohexyl]-3-(methylamino)propane-1-sulfonamide.
What is the SMILES notation for N-[(2E,4E)-2,4-bis[(4-cyanophenyl)methylidene]-3-oxohexyl]-3-(methylamino)propane-1-sulfonamide?
The canonical SMILES for N-[(2E,4E)-2,4-bis[(4-cyanophenyl)methylidene]-3-oxohexyl]-3-(methylamino)propane-1-sulfonamide is CC/C(=C\c1ccc(C#N)cc1)C(=O)/C(=C/c1ccc(C#N)cc1)CNS(=O)(=O)CCCNC.
What is the InChIKey of N-[(2E,4E)-2,4-bis[(4-cyanophenyl)methylidene]-3-oxohexyl]-3-(methylamino)propane-1-sulfonamide?
The InChIKey is GJVPXYIAHMTWOT-FEZYOMQXSA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-3-24(15-20-5-9-22(17-27)10-6-20)26(31)25(16-21-7-11-23(18-28)12-8-21)19-30-34(32,33)14-4-13-29-2/h5-12,15-16,29-30H,3-4,13-14,19H2,1-2H3/b24-15+,25-16+.
What are the key properties of N-[(2E,4E)-2,4-bis[(4-cyanophenyl)methylidene]-3-oxohexyl]-3-(methylamino)propane-1-sulfonamide?
N-[(2E,4E)-2,4-bis[(4-cyanophenyl)methylidene]-3-oxohexyl]-3-(methylamino)propane-1-sulfonamide has a molecular weight of 476.60 g/mol, XLogP of 3.40, 12 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]-3-(methylamino)propane-1-sulfonamide is sourced from PubChem (CID 139477592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).