N-[(4E)-2-[(4-cyanophenyl)methyl]-4-[(4-cyanophenyl)methylidene]-3-oxohexyl]pentane-1-sulfonamide

C27H31N3O3S — CID 139477633

IUPACN-[(4E)-2-[(4-cyanophenyl)methyl]-4-[(4-cyanophenyl)methylidene]-3-oxohexyl]pentane-1-sulfonamide
SMILESCCCCCS(=O)(=O)NCC(Cc1ccc(C#N)cc1)C(=O)/C(=C/c1ccc(C#N)cc1)CC
InChIInChI=1S/C27H31N3O3S/c1-3-5-6-15-34(32,33)30-20-26(17-22-9-13-24(19-29)14-10-22)27(31)25(4-2)16-21-7-11-23(18-28)12-8-21/h7-14,16,26,30H,3-6,15,17,20H2,1-2H3/b25-16+
InChIKeyIRYIXLBYWOUHOL-PCLIKHOPSA-N
MW477.63 g/mol
LogP4.76
Rot. Bonds13

About N-[(4E)-2-[(4-cyanophenyl)methyl]-4-[(4-cyanophenyl)methylidene]-3-oxohexyl]pentane-1-sulfonamide

N-[(4E)-2-[(4-cyanophenyl)methyl]-4-[(4-cyanophenyl)methylidene]-3-oxohexyl]pentane-1-sulfonamide (PubChem CID 139477633) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is N-[(4E)-2-[(4-cyanophenyl)methyl]-4-[(4-cyanophenyl)methylidene]-3-oxohexyl]pentane-1-sulfonamide.

Molecular Properties

Compound NameN-[(4E)-2-[(4-cyanophenyl)methyl]-4-[(4-cyanophenyl)methylidene]-3-oxohexyl]pentane-1-sulfonamide
PubChem CID139477633
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC NameN-[(4E)-2-[(4-cyanophenyl)methyl]-4-[(4-cyanophenyl)methylidene]-3-oxohexyl]pentane-1-sulfonamide
SMILESCCCCCS(=O)(=O)NCC(Cc1ccc(C#N)cc1)C(=O)/C(=C/c1ccc(C#N)cc1)CC
InChIInChI=1S/C27H31N3O3S/c1-3-5-6-15-34(32,33)30-20-26(17-22-9-13-24(19-29)14-10-22)27(31)25(4-2)16-21-7-11-23(18-28)12-8-21/h7-14,16,26,30H,3-6,15,17,20H2,1-2H3/b25-16+
InChIKeyIRYIXLBYWOUHOL-PCLIKHOPSA-N
XLogP4.76
TPSA110.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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CID 69594801
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CID 102434394
N-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzenesulfonamide
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CID 19827561
(2R)-N-[(4-cyanophenyl)methylsulfonyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 20776212
N-[2-[4-(4-acetylphenyl)phenyl]propyl]propane-2-sulfonamide
CID 21893391
N-2-(4-(3-acetylphenyl)phenyl)propyl 2-propanesulfonamide
CID 21893439
N-[2-(4-phenacylphenyl)propyl]propane-2-sulfonamide
CID 21893456
N-[2-[4-(3-oxocyclopenten-1-yl)phenyl]propyl]propane-2-sulfonamide
CID 21893545
N-[2-(4-acetylphenyl)propyl]propane-2-sulfonamide
CID 21893575

Frequently Asked Questions

What is the IUPAC name of N-[(4E)-2-[(4-cyanophenyl)methyl]-4-[(4-cyanophenyl)methylidene]-3-oxohexyl]pentane-1-sulfonamide?
The IUPAC name of N-[(4E)-2-[(4-cyanophenyl)methyl]-4-[(4-cyanophenyl)methylidene]-3-oxohexyl]pentane-1-sulfonamide (CID 139477633) is N-[(4E)-2-[(4-cyanophenyl)methyl]-4-[(4-cyanophenyl)methylidene]-3-oxohexyl]pentane-1-sulfonamide.
What is the SMILES notation for N-[(4E)-2-[(4-cyanophenyl)methyl]-4-[(4-cyanophenyl)methylidene]-3-oxohexyl]pentane-1-sulfonamide?
The canonical SMILES for N-[(4E)-2-[(4-cyanophenyl)methyl]-4-[(4-cyanophenyl)methylidene]-3-oxohexyl]pentane-1-sulfonamide is CCCCCS(=O)(=O)NCC(Cc1ccc(C#N)cc1)C(=O)/C(=C/c1ccc(C#N)cc1)CC.
What is the InChIKey of N-[(4E)-2-[(4-cyanophenyl)methyl]-4-[(4-cyanophenyl)methylidene]-3-oxohexyl]pentane-1-sulfonamide?
The InChIKey is IRYIXLBYWOUHOL-PCLIKHOPSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-3-5-6-15-34(32,33)30-20-26(17-22-9-13-24(19-29)14-10-22)27(31)25(4-2)16-21-7-11-23(18-28)12-8-21/h7-14,16,26,30H,3-6,15,17,20H2,1-2H3/b25-16+.
What are the key properties of N-[(4E)-2-[(4-cyanophenyl)methyl]-4-[(4-cyanophenyl)methylidene]-3-oxohexyl]pentane-1-sulfonamide?
N-[(4E)-2-[(4-cyanophenyl)methyl]-4-[(4-cyanophenyl)methylidene]-3-oxohexyl]pentane-1-sulfonamide has a molecular weight of 477.63 g/mol, XLogP of 4.76, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4E)-2-[(4-cyanophenyl)methyl]-4-[(4-cyanophenyl)methylidene]-3-oxohexyl]pentane-1-sulfonamide is sourced from PubChem (CID 139477633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).