N-[(4-tert-butylphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide

C20H24FN3O3S — CID 2467181

IUPACN-[(4-tert-butylphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
SMILESCC(C)(C)c1ccc(C=NNC(=O)CN(c2cccc(F)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H24FN3O3S/c1-20(2,3)16-10-8-15(9-11-16)13-22-23-19(25)14-24(28(4,26)27)18-7-5-6-17(21)12-18/h5-13H,14H2,1-4H3,(H,23,25)
InChIKeyYLVODMIJWRTQSX-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.04
Rot. Bonds6

About N-[(4-tert-butylphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide

N-[(4-tert-butylphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide (PubChem CID 2467181) has the molecular formula C20H24FN3O3S and a molecular weight of 405.50 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
PubChem CID2467181
Molecular FormulaC20H24FN3O3S
Molecular Weight405.50 g/mol
Exact Mass405.15
IUPAC NameN-[(4-tert-butylphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
SMILESCC(C)(C)c1ccc(C=NNC(=O)CN(c2cccc(F)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H24FN3O3S/c1-20(2,3)16-10-8-15(9-11-16)13-22-23-19(25)14-24(28(4,26)27)18-7-5-6-17(21)12-18/h5-13H,14H2,1-4H3,(H,23,25)
InChIKeyYLVODMIJWRTQSX-UHFFFAOYSA-N
XLogP3.04
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-fluoro-N-methylsulfonylanilino)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 126133396
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
CID 126119788
N-[(Z)-(4-fluorophenyl)methylideneamino]-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 28589040
[4-[(Z)-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126135462
2-(N-methylsulfonylanilino)-N-[(E)-[4-[(E)-[[2-(N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 16761126
N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
CID 126125260
2-(3-fluoro-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]acetamide
CID 126129170
N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
CID 126139493
4-[(E)-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid
CID 43879731
2-(3-bromo-N-methylsulfonylanilino)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 28589140
2-(3-bromo-N-methylsulfonylanilino)-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]acetamide
CID 28589191
N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
CID 126121836

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[(4-tert-butylphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide (CID 2467181) is N-[(4-tert-butylphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide is CC(C)(C)c1ccc(C=NNC(=O)CN(c2cccc(F)c2)S(C)(=O)=O)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide?
The InChIKey is YLVODMIJWRTQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O3S/c1-20(2,3)16-10-8-15(9-11-16)13-22-23-19(25)14-24(28(4,26)27)18-7-5-6-17(21)12-18/h5-13H,14H2,1-4H3,(H,23,25).
What are the key properties of N-[(4-tert-butylphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide?
N-[(4-tert-butylphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide has a molecular weight of 405.50 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 2467181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).