2-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(pyridin-3-ylmethylideneamino)acetamide

C22H21FN4O3S — CID 3814450

IUPAC2-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(pyridin-3-ylmethylideneamino)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2cccnc2)Cc2ccccc2F)cc1
InChIInChI=1S/C22H21FN4O3S/c1-17-8-10-20(11-9-17)31(29,30)27(15-19-6-2-3-7-21(19)23)16-22(28)26-25-14-18-5-4-12-24-13-18/h2-14H,15-16H2,1H3,(H,26,28)
InChIKeyLSAXYNCDGOMMQK-UHFFFAOYSA-N
MW440.50 g/mol
LogP2.87
Rot. Bonds8

About 2-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(pyridin-3-ylmethylideneamino)acetamide

2-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(pyridin-3-ylmethylideneamino)acetamide (PubChem CID 3814450) has the molecular formula C22H21FN4O3S and a molecular weight of 440.50 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(pyridin-3-ylmethylideneamino)acetamide.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(pyridin-3-ylmethylideneamino)acetamide
PubChem CID3814450
Molecular FormulaC22H21FN4O3S
Molecular Weight440.50 g/mol
Exact Mass440.13
IUPAC Name2-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(pyridin-3-ylmethylideneamino)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2cccnc2)Cc2ccccc2F)cc1
InChIInChI=1S/C22H21FN4O3S/c1-17-8-10-20(11-9-17)31(29,30)27(15-19-6-2-3-7-21(19)23)16-22(28)26-25-14-18-5-4-12-24-13-18/h2-14H,15-16H2,1H3,(H,26,28)
InChIKeyLSAXYNCDGOMMQK-UHFFFAOYSA-N
XLogP2.87
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.87
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-[(2,6-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide
CID 126068183
2-[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]-N-[(3-methylphenyl)methylideneamino]acetamide
CID 4004797
2-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide
CID 126013064
N-[(Z)-(4-chlorophenyl)methylideneamino]-2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 6041566
N-[(Z)-benzylideneamino]-2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126067440
N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126012350
2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide
CID 6878306
N-(2,5-dimethylphenyl)-2-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126068160
2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide
CID 126066405
2-[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]-N-(4-methylphenyl)acetamide
CID 126058172
2-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(3-hydroxypropyl)acetamide
CID 4005841

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(pyridin-3-ylmethylideneamino)acetamide?
The IUPAC name of 2-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(pyridin-3-ylmethylideneamino)acetamide (CID 3814450) is 2-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(pyridin-3-ylmethylideneamino)acetamide.
What is the SMILES notation for 2-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(pyridin-3-ylmethylideneamino)acetamide?
The canonical SMILES for 2-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(pyridin-3-ylmethylideneamino)acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2cccnc2)Cc2ccccc2F)cc1.
What is the InChIKey of 2-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(pyridin-3-ylmethylideneamino)acetamide?
The InChIKey is LSAXYNCDGOMMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3S/c1-17-8-10-20(11-9-17)31(29,30)27(15-19-6-2-3-7-21(19)23)16-22(28)26-25-14-18-5-4-12-24-13-18/h2-14H,15-16H2,1H3,(H,26,28).
What are the key properties of 2-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(pyridin-3-ylmethylideneamino)acetamide?
2-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(pyridin-3-ylmethylideneamino)acetamide has a molecular weight of 440.50 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(pyridin-3-ylmethylideneamino)acetamide is sourced from PubChem (CID 3814450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).