4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-N-(pyridin-2-ylmethylideneamino)benzamide

C22H22N4O3S — CID 3947692

IUPAC4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-N-(pyridin-2-ylmethylideneamino)benzamide
SMILESCc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)NN=Cc3ccccn3)cc2)cc1
InChIInChI=1S/C22H22N4O3S/c1-17-6-12-21(13-7-17)30(28,29)26(2)16-18-8-10-19(11-9-18)22(27)25-24-15-20-5-3-4-14-23-20/h3-15H,16H2,1-2H3,(H,25,27)
InChIKeyWRZLANHQAMFOOY-UHFFFAOYSA-N
MW422.51 g/mol
LogP2.97
Rot. Bonds7

About 4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-N-(pyridin-2-ylmethylideneamino)benzamide

4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-N-(pyridin-2-ylmethylideneamino)benzamide (PubChem CID 3947692) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-N-(pyridin-2-ylmethylideneamino)benzamide.

Molecular Properties

Compound Name4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-N-(pyridin-2-ylmethylideneamino)benzamide
PubChem CID3947692
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-N-(pyridin-2-ylmethylideneamino)benzamide
SMILESCc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)NN=Cc3ccccn3)cc2)cc1
InChIInChI=1S/C22H22N4O3S/c1-17-6-12-21(13-7-17)30(28,29)26(2)16-18-8-10-19(11-9-18)22(27)25-24-15-20-5-3-4-14-23-20/h3-15H,16H2,1-2H3,(H,25,27)
InChIKeyWRZLANHQAMFOOY-UHFFFAOYSA-N
XLogP2.97
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.97
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 4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-N-(pyridin-2-ylmethylideneamino)benzamide?
The IUPAC name of 4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-N-(pyridin-2-ylmethylideneamino)benzamide (CID 3947692) is 4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-N-(pyridin-2-ylmethylideneamino)benzamide.
What is the SMILES notation for 4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-N-(pyridin-2-ylmethylideneamino)benzamide?
The canonical SMILES for 4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-N-(pyridin-2-ylmethylideneamino)benzamide is Cc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)NN=Cc3ccccn3)cc2)cc1.
What is the InChIKey of 4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-N-(pyridin-2-ylmethylideneamino)benzamide?
The InChIKey is WRZLANHQAMFOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-17-6-12-21(13-7-17)30(28,29)26(2)16-18-8-10-19(11-9-18)22(27)25-24-15-20-5-3-4-14-23-20/h3-15H,16H2,1-2H3,(H,25,27).
What are the key properties of 4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-N-(pyridin-2-ylmethylideneamino)benzamide?
4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-N-(pyridin-2-ylmethylideneamino)benzamide has a molecular weight of 422.51 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-N-(pyridin-2-ylmethylideneamino)benzamide is sourced from PubChem (CID 3947692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).