2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide

C22H20FN3O4S — CID 6896030

IUPAC2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide
SMILESCOc1ccc(N(CC(=O)N/N=C/c2ccccc2F)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H20FN3O4S/c1-30-19-13-11-18(12-14-19)26(31(28,29)20-8-3-2-4-9-20)16-22(27)25-24-15-17-7-5-6-10-21(17)23/h2-15H,16H2,1H3,(H,25,27)/b24-15+
InChIKeyVBCVXTFISIWRNU-BUVRLJJBSA-N
MW441.48 g/mol
LogP3.18
Rot. Bonds8

About 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide

2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide (PubChem CID 6896030) has the molecular formula C22H20FN3O4S and a molecular weight of 441.48 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide
PubChem CID6896030
Molecular FormulaC22H20FN3O4S
Molecular Weight441.48 g/mol
Exact Mass441.12
IUPAC Name2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide
SMILESCOc1ccc(N(CC(=O)N/N=C/c2ccccc2F)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H20FN3O4S/c1-30-19-13-11-18(12-14-19)26(31(28,29)20-8-3-2-4-9-20)16-22(27)25-24-15-17-7-5-6-10-21(17)23/h2-15H,16H2,1H3,(H,25,27)/b24-15+
InChIKeyVBCVXTFISIWRNU-BUVRLJJBSA-N
XLogP3.18
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.18
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

N-(4-Ethoxyphenyl)-N-({N'-[(E)-[4-(propan-2-yloxy)phenyl]methylidene]hydrazinecarbonyl}methyl)methanesulfonamide
CID 9668628
N-(4-((2-(4-Methoxybenzylidene)hydrazino)sulfonyl)phenyl)acetamide
CID 6473971
4-ethoxy-N-{2-[2-(2-hydroxybenzylidene)hydrazino]-2-oxoethyl}-N-(4-methylphenyl)benzenesulfonamide
CID 135475964
N-[(N'-Cyclopentylidenehydrazinecarbonyl)methyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 2850045
2-[(4-Methoxy-phenyl)-(toluene-4-sulfonyl)-amino]-N-(1-phenyl-ethyl)-acetamide
CID 3138984
N-[2-(cyclohexen-1-yl)ethyl]-2-(N-(2-fluorophenyl)sulfonyl-4-methoxyanilino)acetamide
CID 3646727
2-(dibenzylamino)-N-(4-methoxy-3-sulfamoylphenyl)acetamide
CID 4967425
N-(4-methoxyphenyl)-N-{2-oxo-2-[(2E)-2-(thien-2-ylmethylene)hydrazino]ethyl}benzenesulfonamide
CID 5334442
N-{1-[(2E)-2-(3,4-dimethoxybenzylidene)hydrazinyl]-1-oxopropan-2-yl}-N-(4-methoxyphenyl)methanesulfonamide (non-preferred name)
CID 5335550
N-(4-Methoxyphenyl)-N-(1-{N'-[(E)-(4-methoxyphenyl)methylidene]hydrazinecarbonyl}ethyl)methanesulfonamide
CID 5335586
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 5340391
2-(4-methoxy-N-methylsulfonylanilino)-N-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]propanamide
CID 5341555

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide (CID 6896030) is 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide is COc1ccc(N(CC(=O)N/N=C/c2ccccc2F)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide?
The InChIKey is VBCVXTFISIWRNU-BUVRLJJBSA-N. The full InChI is InChI=1S/C22H20FN3O4S/c1-30-19-13-11-18(12-14-19)26(31(28,29)20-8-3-2-4-9-20)16-22(27)25-24-15-17-7-5-6-10-21(17)23/h2-15H,16H2,1H3,(H,25,27)/b24-15+.
What are the key properties of 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide has a molecular weight of 441.48 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide is sourced from PubChem (CID 6896030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).