2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide

C22H21ClN4O3S — CID 6878306

IUPAC2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide
SMILESO=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)N/N=C/c1cccnc1
InChIInChI=1S/C22H21ClN4O3S/c23-20-8-10-21(11-9-20)31(29,30)27(14-12-18-5-2-1-3-6-18)17-22(28)26-25-16-19-7-4-13-24-15-19/h1-11,13,15-16H,12,14,17H2,(H,26,28)/b25-16+
InChIKeyJGKMAHLKTUMWLZ-PCLIKHOPSA-N
MW456.96 g/mol
LogP3.12
Rot. Bonds9

About 2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide

2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide (PubChem CID 6878306) has the molecular formula C22H21ClN4O3S and a molecular weight of 456.96 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide
PubChem CID6878306
Molecular FormulaC22H21ClN4O3S
Molecular Weight456.96 g/mol
Exact Mass456.10
IUPAC Name2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide
SMILESO=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)N/N=C/c1cccnc1
InChIInChI=1S/C22H21ClN4O3S/c23-20-8-10-21(11-9-20)31(29,30)27(14-12-18-5-2-1-3-6-18)17-22(28)26-25-16-19-7-4-13-24-15-19/h1-11,13,15-16H,12,14,17H2,(H,26,28)/b25-16+
InChIKeyJGKMAHLKTUMWLZ-PCLIKHOPSA-N
XLogP3.12
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.96
LogP ≤ 53.12
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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Related Compounds

2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide
CID 126071316
2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 5097648
2-[(2,6-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide
CID 126068183
2-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(pyridin-3-ylmethylideneamino)acetamide
CID 3814450
N-[(Z)-(4-fluorophenyl)methylideneamino]-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 94845794
2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(4-bromophenyl)methylideneamino]acetamide
CID 98106971
methyl 4-[(Z)-[[2-[benzenesulfonyl(2-phenylethyl)amino]acetyl]hydrazinylidene]methyl]benzoate
CID 92511490
2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 6090447
2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[(E)-(4-tert-butylphenyl)methylideneamino]acetamide
CID 126005686
2-[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126011864
2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126022767
methyl 4-[(Z)-[[2-[benzyl-(4-chlorophenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoate
CID 94847124

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide?
The IUPAC name of 2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide (CID 6878306) is 2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide?
The canonical SMILES for 2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide is O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)N/N=C/c1cccnc1.
What is the InChIKey of 2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide?
The InChIKey is JGKMAHLKTUMWLZ-PCLIKHOPSA-N. The full InChI is InChI=1S/C22H21ClN4O3S/c23-20-8-10-21(11-9-20)31(29,30)27(14-12-18-5-2-1-3-6-18)17-22(28)26-25-16-19-7-4-13-24-15-19/h1-11,13,15-16H,12,14,17H2,(H,26,28)/b25-16+.
What are the key properties of 2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide?
2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide has a molecular weight of 456.96 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide is sourced from PubChem (CID 6878306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).