3-morpholin-4-ylsulfonyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]benzamide

C21H25N3O4S — CID 6905617

IUPAC3-morpholin-4-ylsulfonyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]benzamide
SMILESCC(C)c1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C21H25N3O4S/c1-16(2)18-8-6-17(7-9-18)15-22-23-21(25)19-4-3-5-20(14-19)29(26,27)24-10-12-28-13-11-24/h3-9,14-16H,10-13H2,1-2H3,(H,23,25)/b22-15+
InChIKeyVGXCVDFNYYNBQW-PXLXIMEGSA-N
MW415.52 g/mol
LogP2.59
Rot. Bonds6

About 3-morpholin-4-ylsulfonyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]benzamide

3-morpholin-4-ylsulfonyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]benzamide (PubChem CID 6905617) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is 3-morpholin-4-ylsulfonyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-morpholin-4-ylsulfonyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]benzamide
PubChem CID6905617
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name3-morpholin-4-ylsulfonyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]benzamide
SMILESCC(C)c1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C21H25N3O4S/c1-16(2)18-8-6-17(7-9-18)15-22-23-21(25)19-4-3-5-20(14-19)29(26,27)24-10-12-28-13-11-24/h3-9,14-16H,10-13H2,1-2H3,(H,23,25)/b22-15+
InChIKeyVGXCVDFNYYNBQW-PXLXIMEGSA-N
XLogP2.59
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-ylsulfonyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]benzamide?
The IUPAC name of 3-morpholin-4-ylsulfonyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]benzamide (CID 6905617) is 3-morpholin-4-ylsulfonyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]benzamide.
What is the SMILES notation for 3-morpholin-4-ylsulfonyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]benzamide?
The canonical SMILES for 3-morpholin-4-ylsulfonyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]benzamide is CC(C)c1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1.
What is the InChIKey of 3-morpholin-4-ylsulfonyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]benzamide?
The InChIKey is VGXCVDFNYYNBQW-PXLXIMEGSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-16(2)18-8-6-17(7-9-18)15-22-23-21(25)19-4-3-5-20(14-19)29(26,27)24-10-12-28-13-11-24/h3-9,14-16H,10-13H2,1-2H3,(H,23,25)/b22-15+.
What are the key properties of 3-morpholin-4-ylsulfonyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]benzamide?
3-morpholin-4-ylsulfonyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]benzamide has a molecular weight of 415.52 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-ylsulfonyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]benzamide is sourced from PubChem (CID 6905617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).