2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide

C22H22N4O5S — CID 6896200

IUPAC2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide
SMILESCOc1ccc(N(CC(=O)N/N=C/c2cccnc2)S(=O)(=O)c2ccccc2)c(OC)c1
InChIInChI=1S/C22H22N4O5S/c1-30-18-10-11-20(21(13-18)31-2)26(32(28,29)19-8-4-3-5-9-19)16-22(27)25-24-15-17-7-6-12-23-14-17/h3-15H,16H2,1-2H3,(H,25,27)/b24-15+
InChIKeySELDISLBIZGIET-BUVRLJJBSA-N
MW454.51 g/mol
LogP2.44
Rot. Bonds9

About 2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide

2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide (PubChem CID 6896200) has the molecular formula C22H22N4O5S and a molecular weight of 454.51 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide
PubChem CID6896200
Molecular FormulaC22H22N4O5S
Molecular Weight454.51 g/mol
Exact Mass454.13
IUPAC Name2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide
SMILESCOc1ccc(N(CC(=O)N/N=C/c2cccnc2)S(=O)(=O)c2ccccc2)c(OC)c1
InChIInChI=1S/C22H22N4O5S/c1-30-18-10-11-20(21(13-18)31-2)26(32(28,29)19-8-4-3-5-9-19)16-22(27)25-24-15-17-7-6-12-23-14-17/h3-15H,16H2,1-2H3,(H,25,27)/b24-15+
InChIKeySELDISLBIZGIET-BUVRLJJBSA-N
XLogP2.44
TPSA110.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide (CID 6896200) is 2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide is COc1ccc(N(CC(=O)N/N=C/c2cccnc2)S(=O)(=O)c2ccccc2)c(OC)c1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide?
The InChIKey is SELDISLBIZGIET-BUVRLJJBSA-N. The full InChI is InChI=1S/C22H22N4O5S/c1-30-18-10-11-20(21(13-18)31-2)26(32(28,29)19-8-4-3-5-9-19)16-22(27)25-24-15-17-7-6-12-23-14-17/h3-15H,16H2,1-2H3,(H,25,27)/b24-15+.
What are the key properties of 2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide?
2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide has a molecular weight of 454.51 g/mol, XLogP of 2.44, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide is sourced from PubChem (CID 6896200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).