N-[4-[1-amino-3-[2-(trifluoromethoxy)ethylimino]prop-1-en-2-yl]-3-sulfamoylphenyl]-2-(2-chlorophenyl)acetamide

C20H20ClF3N4O4S — CID 167629529

IUPACN-[4-[1-amino-3-[2-(trifluoromethoxy)ethylimino]prop-1-en-2-yl]-3-sulfamoylphenyl]-2-(2-chlorophenyl)acetamide
SMILESNC=C(/C=N/CCOC(F)(F)F)c1ccc(NC(=O)Cc2ccccc2Cl)cc1S(N)(=O)=O
InChIInChI=1S/C20H20ClF3N4O4S/c21-17-4-2-1-3-13(17)9-19(29)28-15-5-6-16(18(10-15)33(26,30)31)14(11-25)12-27-7-8-32-20(22,23)24/h1-6,10-12H,7-9,25H2,(H,28,29)(H2,26,30,31)/b14-11?,27-12+
InChIKeyXPNJJPJFLWTSPH-BAFZNSEUSA-N
MW504.92 g/mol
LogP3.08
Rot. Bonds9

About N-[4-[1-amino-3-[2-(trifluoromethoxy)ethylimino]prop-1-en-2-yl]-3-sulfamoylphenyl]-2-(2-chlorophenyl)acetamide

N-[4-[1-amino-3-[2-(trifluoromethoxy)ethylimino]prop-1-en-2-yl]-3-sulfamoylphenyl]-2-(2-chlorophenyl)acetamide (PubChem CID 167629529) has the molecular formula C20H20ClF3N4O4S and a molecular weight of 504.92 g/mol. Its IUPAC name is N-[4-[1-amino-3-[2-(trifluoromethoxy)ethylimino]prop-1-en-2-yl]-3-sulfamoylphenyl]-2-(2-chlorophenyl)acetamide.

Molecular Properties

Compound NameN-[4-[1-amino-3-[2-(trifluoromethoxy)ethylimino]prop-1-en-2-yl]-3-sulfamoylphenyl]-2-(2-chlorophenyl)acetamide
PubChem CID167629529
Molecular FormulaC20H20ClF3N4O4S
Molecular Weight504.92 g/mol
Exact Mass504.08
IUPAC NameN-[4-[1-amino-3-[2-(trifluoromethoxy)ethylimino]prop-1-en-2-yl]-3-sulfamoylphenyl]-2-(2-chlorophenyl)acetamide
SMILESNC=C(/C=N/CCOC(F)(F)F)c1ccc(NC(=O)Cc2ccccc2Cl)cc1S(N)(=O)=O
InChIInChI=1S/C20H20ClF3N4O4S/c21-17-4-2-1-3-13(17)9-19(29)28-15-5-6-16(18(10-15)33(26,30)31)14(11-25)12-27-7-8-32-20(22,23)24/h1-6,10-12H,7-9,25H2,(H,28,29)(H2,26,30,31)/b14-11?,27-12+
InChIKeyXPNJJPJFLWTSPH-BAFZNSEUSA-N
XLogP3.08
TPSA136.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.92
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3-amino-4,4,4-trifluoro-1-methyliminobut-2-en-2-yl)-3-sulfamoylphenyl]-2-(2-chlorophenyl)acetamide
CID 163625310
4-[[2-(2-chlorophenyl)acetyl]amino]-N-(4-fluorophenyl)-2-sulfamoylbenzamide
CID 134604003
2-(2-chlorophenyl)-N-[4-(hydroxymethyl)-3-sulfamoylphenyl]acetamide
CID 167200814
2-(2-chlorophenyl)-N-[4-[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]-3-sulfamoylphenyl]acetamide
CID 163830202
2-(2-chlorophenyl)-N-[4-(3-methylpyrrolidine-1-carbonyl)-3-sulfamoylphenyl]acetamide
CID 134588175
2-(2-chlorophenyl)-N-[4-(oxetan-3-ylmethoxymethyl)-3-sulfamoylphenyl]acetamide
CID 164596482
4-[[2-(2-chlorophenyl)acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-sulfamoylbenzamide
CID 134603951
N-[4-(2-azabicyclo[2.2.1]heptan-5-yloxymethyl)-3-sulfamoylphenyl]-2-(2-chlorophenyl)acetamide
CID 164596506
2-(2-chlorophenyl)-N-[4-[(4,5-dichloro-1-methylpyrazol-3-yl)oxymethyl]-3-sulfamoylphenyl]acetamide
CID 164596484
2-(2-chlorophenyl)-N-[4-[(3-methylphenyl)methoxy]-3-sulfamoylphenyl]acetamide
CID 145203258
2-(2-chlorophenyl)-N-[4-[(4,4-difluoro-1-hydroxycyclohexyl)methoxy]-3-sulfamoylphenyl]acetamide;2-(2-chlorophenyl)-N-[4-[(1-hydroxycyclohexyl)methoxy]-3-sulfamoylphenyl]acetamide
CID 161277840
2-(2-chlorophenyl)-N-(1-methoxy-5-sulfamoylisoquinolin-7-yl)acetamide
CID 156572293

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-amino-3-[2-(trifluoromethoxy)ethylimino]prop-1-en-2-yl]-3-sulfamoylphenyl]-2-(2-chlorophenyl)acetamide?
The IUPAC name of N-[4-[1-amino-3-[2-(trifluoromethoxy)ethylimino]prop-1-en-2-yl]-3-sulfamoylphenyl]-2-(2-chlorophenyl)acetamide (CID 167629529) is N-[4-[1-amino-3-[2-(trifluoromethoxy)ethylimino]prop-1-en-2-yl]-3-sulfamoylphenyl]-2-(2-chlorophenyl)acetamide.
What is the SMILES notation for N-[4-[1-amino-3-[2-(trifluoromethoxy)ethylimino]prop-1-en-2-yl]-3-sulfamoylphenyl]-2-(2-chlorophenyl)acetamide?
The canonical SMILES for N-[4-[1-amino-3-[2-(trifluoromethoxy)ethylimino]prop-1-en-2-yl]-3-sulfamoylphenyl]-2-(2-chlorophenyl)acetamide is NC=C(/C=N/CCOC(F)(F)F)c1ccc(NC(=O)Cc2ccccc2Cl)cc1S(N)(=O)=O.
What is the InChIKey of N-[4-[1-amino-3-[2-(trifluoromethoxy)ethylimino]prop-1-en-2-yl]-3-sulfamoylphenyl]-2-(2-chlorophenyl)acetamide?
The InChIKey is XPNJJPJFLWTSPH-BAFZNSEUSA-N. The full InChI is InChI=1S/C20H20ClF3N4O4S/c21-17-4-2-1-3-13(17)9-19(29)28-15-5-6-16(18(10-15)33(26,30)31)14(11-25)12-27-7-8-32-20(22,23)24/h1-6,10-12H,7-9,25H2,(H,28,29)(H2,26,30,31)/b14-11?,27-12+.
What are the key properties of N-[4-[1-amino-3-[2-(trifluoromethoxy)ethylimino]prop-1-en-2-yl]-3-sulfamoylphenyl]-2-(2-chlorophenyl)acetamide?
N-[4-[1-amino-3-[2-(trifluoromethoxy)ethylimino]prop-1-en-2-yl]-3-sulfamoylphenyl]-2-(2-chlorophenyl)acetamide has a molecular weight of 504.92 g/mol, XLogP of 3.08, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-amino-3-[2-(trifluoromethoxy)ethylimino]prop-1-en-2-yl]-3-sulfamoylphenyl]-2-(2-chlorophenyl)acetamide is sourced from PubChem (CID 167629529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).