2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide

C29H26FN3O4S — CID 126118824

IUPAC2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cccc(Oc3ccccc3)c2)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C29H26FN3O4S/c1-22-10-16-28(17-11-22)38(35,36)33(20-23-12-14-25(30)15-13-23)21-29(34)32-31-19-24-6-5-9-27(18-24)37-26-7-3-2-4-8-26/h2-19H,20-21H2,1H3,(H,32,34)/b31-19-
InChIKeyGMXFCFYEGVHNCY-DXJNIWACSA-N
MW531.61 g/mol
LogP5.27
Rot. Bonds10

About 2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide

2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide (PubChem CID 126118824) has the molecular formula C29H26FN3O4S and a molecular weight of 531.61 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide
PubChem CID126118824
Molecular FormulaC29H26FN3O4S
Molecular Weight531.61 g/mol
Exact Mass531.16
IUPAC Name2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cccc(Oc3ccccc3)c2)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C29H26FN3O4S/c1-22-10-16-28(17-11-22)38(35,36)33(20-23-12-14-25(30)15-13-23)21-29(34)32-31-19-24-6-5-9-27(18-24)37-26-7-3-2-4-8-26/h2-19H,20-21H2,1H3,(H,32,34)/b31-19-
InChIKeyGMXFCFYEGVHNCY-DXJNIWACSA-N
XLogP5.27
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.61
LogP ≤ 55.27
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-[benzenesulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide
CID 126115890
2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(3-methylphenyl)methylideneamino]acetamide
CID 4530231
2-[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]-N-[(Z)-(3-methylphenyl)methylideneamino]acetamide
CID 6185062
2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(4-phenoxyphenyl)acetamide
CID 126068032
2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide
CID 126372602
N-[(Z)-benzylideneamino]-2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126073699
2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126062594
2-[(Z)-[[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid
CID 126064572
N-[(Z)-(2-chlorophenyl)methylideneamino]-2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126060509
2-[benzenesulfonyl-[(4-methylphenyl)methyl]amino]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 25251457
2-[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126011864
N-[(Z)-(4-fluorophenyl)methylideneamino]-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 94845794

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide (CID 126118824) is 2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cccc(Oc3ccccc3)c2)Cc2ccc(F)cc2)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide?
The InChIKey is GMXFCFYEGVHNCY-DXJNIWACSA-N. The full InChI is InChI=1S/C29H26FN3O4S/c1-22-10-16-28(17-11-22)38(35,36)33(20-23-12-14-25(30)15-13-23)21-29(34)32-31-19-24-6-5-9-27(18-24)37-26-7-3-2-4-8-26/h2-19H,20-21H2,1H3,(H,32,34)/b31-19-.
What are the key properties of 2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide?
2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide has a molecular weight of 531.61 g/mol, XLogP of 5.27, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 126118824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).