(2E)-2-[[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]methylidene]-N-methylsulfonylbutanamide

C25H32N2O3S — CID 59031358

IUPAC(2E)-2-[[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]methylidene]-N-methylsulfonylbutanamide
SMILESCC/C(=C\c1cc(C)c(-c2ccc(NC3CCCC3)cc2)cc1C)C(=O)NS(C)(=O)=O
InChIInChI=1S/C25H32N2O3S/c1-5-19(25(28)27-31(4,29)30)16-21-14-18(3)24(15-17(21)2)20-10-12-23(13-11-20)26-22-8-6-7-9-22/h10-16,22,26H,5-9H2,1-4H3,(H,27,28)/b19-16+
InChIKeyZXWUFZADYHVZPW-KNTRCKAVSA-N
MW440.61 g/mol
LogP5.19
Rot. Bonds7

About (2E)-2-[[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]methylidene]-N-methylsulfonylbutanamide

(2E)-2-[[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]methylidene]-N-methylsulfonylbutanamide (PubChem CID 59031358) has the molecular formula C25H32N2O3S and a molecular weight of 440.61 g/mol. Its IUPAC name is (2E)-2-[[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]methylidene]-N-methylsulfonylbutanamide.

Molecular Properties

Compound Name(2E)-2-[[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]methylidene]-N-methylsulfonylbutanamide
PubChem CID59031358
Molecular FormulaC25H32N2O3S
Molecular Weight440.61 g/mol
Exact Mass440.21
IUPAC Name(2E)-2-[[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]methylidene]-N-methylsulfonylbutanamide
SMILESCC/C(=C\c1cc(C)c(-c2ccc(NC3CCCC3)cc2)cc1C)C(=O)NS(C)(=O)=O
InChIInChI=1S/C25H32N2O3S/c1-5-19(25(28)27-31(4,29)30)16-21-14-18(3)24(15-17(21)2)20-10-12-23(13-11-20)26-22-8-6-7-9-22/h10-16,22,26H,5-9H2,1-4H3,(H,27,28)/b19-16+
InChIKeyZXWUFZADYHVZPW-KNTRCKAVSA-N
XLogP5.19
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.61
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]methylidene]-N-methylsulfonylbutanamide?
The IUPAC name of (2E)-2-[[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]methylidene]-N-methylsulfonylbutanamide (CID 59031358) is (2E)-2-[[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]methylidene]-N-methylsulfonylbutanamide.
What is the SMILES notation for (2E)-2-[[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]methylidene]-N-methylsulfonylbutanamide?
The canonical SMILES for (2E)-2-[[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]methylidene]-N-methylsulfonylbutanamide is CC/C(=C\c1cc(C)c(-c2ccc(NC3CCCC3)cc2)cc1C)C(=O)NS(C)(=O)=O.
What is the InChIKey of (2E)-2-[[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]methylidene]-N-methylsulfonylbutanamide?
The InChIKey is ZXWUFZADYHVZPW-KNTRCKAVSA-N. The full InChI is InChI=1S/C25H32N2O3S/c1-5-19(25(28)27-31(4,29)30)16-21-14-18(3)24(15-17(21)2)20-10-12-23(13-11-20)26-22-8-6-7-9-22/h10-16,22,26H,5-9H2,1-4H3,(H,27,28)/b19-16+.
What are the key properties of (2E)-2-[[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]methylidene]-N-methylsulfonylbutanamide?
(2E)-2-[[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]methylidene]-N-methylsulfonylbutanamide has a molecular weight of 440.61 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]methylidene]-N-methylsulfonylbutanamide is sourced from PubChem (CID 59031358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).