3-morpholin-4-ylsulfonyl-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]benzamide

C21H25N3O7S — CID 6900508

IUPAC3-morpholin-4-ylsulfonyl-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]benzamide
SMILESCOc1cc(OC)c(OC)cc1/C=N/NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C21H25N3O7S/c1-28-18-13-20(30-3)19(29-2)12-16(18)14-22-23-21(25)15-5-4-6-17(11-15)32(26,27)24-7-9-31-10-8-24/h4-6,11-14H,7-10H2,1-3H3,(H,23,25)/b22-14+
InChIKeyULZOVHDYBVKSJL-HYARGMPZSA-N
MW463.51 g/mol
LogP1.50
Rot. Bonds8

About 3-morpholin-4-ylsulfonyl-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]benzamide

3-morpholin-4-ylsulfonyl-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]benzamide (PubChem CID 6900508) has the molecular formula C21H25N3O7S and a molecular weight of 463.51 g/mol. Its IUPAC name is 3-morpholin-4-ylsulfonyl-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-morpholin-4-ylsulfonyl-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]benzamide
PubChem CID6900508
Molecular FormulaC21H25N3O7S
Molecular Weight463.51 g/mol
Exact Mass463.14
IUPAC Name3-morpholin-4-ylsulfonyl-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]benzamide
SMILESCOc1cc(OC)c(OC)cc1/C=N/NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C21H25N3O7S/c1-28-18-13-20(30-3)19(29-2)12-16(18)14-22-23-21(25)15-5-4-6-17(11-15)32(26,27)24-7-9-31-10-8-24/h4-6,11-14H,7-10H2,1-3H3,(H,23,25)/b22-14+
InChIKeyULZOVHDYBVKSJL-HYARGMPZSA-N
XLogP1.50
TPSA115.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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)-(2,4,5-trimethoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 3-morpholin-4-ylsulfonyl-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]benzamide (CID 6900508) is 3-morpholin-4-ylsulfonyl-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 3-morpholin-4-ylsulfonyl-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 3-morpholin-4-ylsulfonyl-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]benzamide is COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 3-morpholin-4-ylsulfonyl-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]benzamide?
The InChIKey is ULZOVHDYBVKSJL-HYARGMPZSA-N. The full InChI is InChI=1S/C21H25N3O7S/c1-28-18-13-20(30-3)19(29-2)12-16(18)14-22-23-21(25)15-5-4-6-17(11-15)32(26,27)24-7-9-31-10-8-24/h4-6,11-14H,7-10H2,1-3H3,(H,23,25)/b22-14+.
What are the key properties of 3-morpholin-4-ylsulfonyl-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]benzamide?
3-morpholin-4-ylsulfonyl-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]benzamide has a molecular weight of 463.51 g/mol, XLogP of 1.50, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-ylsulfonyl-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 6900508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).