2-(4-methylphenyl)sulfonylethyl 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoate

C26H22ClF3N2O4S — CID 59632479

IUPAC2-(4-methylphenyl)sulfonylethyl 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoate
SMILESCc1ccc(S(=O)(=O)CCOC(=O)c2ccc(C(/C=C(\N)C(F)(F)F)=N/c3ccccc3Cl)cc2)cc1
InChIInChI=1S/C26H22ClF3N2O4S/c1-17-6-12-20(13-7-17)37(34,35)15-14-36-25(33)19-10-8-18(9-11-19)23(16-24(31)26(28,29)30)32-22-5-3-2-4-21(22)27/h2-13,16H,14-15,31H2,1H3/b24-16-,32-23+
InChIKeyHRXAXKRQTGNCDS-RHPIYXQHSA-N
MW550.99 g/mol
LogP5.80
Rot. Bonds8

About 2-(4-methylphenyl)sulfonylethyl 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoate

2-(4-methylphenyl)sulfonylethyl 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoate (PubChem CID 59632479) has the molecular formula C26H22ClF3N2O4S and a molecular weight of 550.99 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonylethyl 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoate.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonylethyl 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoate
PubChem CID59632479
Molecular FormulaC26H22ClF3N2O4S
Molecular Weight550.99 g/mol
Exact Mass550.09
IUPAC Name2-(4-methylphenyl)sulfonylethyl 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoate
SMILESCc1ccc(S(=O)(=O)CCOC(=O)c2ccc(C(/C=C(\N)C(F)(F)F)=N/c3ccccc3Cl)cc2)cc1
InChIInChI=1S/C26H22ClF3N2O4S/c1-17-6-12-20(13-7-17)37(34,35)15-14-36-25(33)19-10-8-18(9-11-19)23(16-24(31)26(28,29)30)32-22-5-3-2-4-21(22)27/h2-13,16H,14-15,31H2,1H3/b24-16-,32-23+
InChIKeyHRXAXKRQTGNCDS-RHPIYXQHSA-N
XLogP5.80
TPSA98.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.99
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-piperidin-1-ylethyl 4-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]benzoate
CID 162582694
furan-2-ylmethyl 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoate
CID 59632872
2-(4-methylphenyl)sulfonylethyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate
CID 68656318
N-[(Z)-3-amino-2-(C,N-dimethylcarbonimidoyl)but-2-enyl]-4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzamide
CID 59633234
2-(4-methylphenyl)sulfonylethyl carbonochloridate
CID 14310587
bis[2-(4-methylphenyl)sulfonylethyl] oxalate
CID 58807069
2-propylsulfanylethyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate
CID 91329723
S-[4-[[3-amino-4,4,4-trifluoro-1-(4-methylphenyl)but-2-enylidene]amino]phenyl]thiohydroxylamine
CID 174027479
2-methylsulfanylethyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate
CID 91278625
3-[3-[5-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]thiophen-2-yl]phenyl]propanoic acid
CID 173499477
[[amino-(2-chlorophenyl)methylidene]amino] 4-methylbenzoate
CID 2876644
butyl 4-[3-(4-methylphenyl)sulfonylpropanoylamino]benzoate
CID 2612880

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonylethyl 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoate?
The IUPAC name of 2-(4-methylphenyl)sulfonylethyl 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoate (CID 59632479) is 2-(4-methylphenyl)sulfonylethyl 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoate.
What is the SMILES notation for 2-(4-methylphenyl)sulfonylethyl 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoate?
The canonical SMILES for 2-(4-methylphenyl)sulfonylethyl 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoate is Cc1ccc(S(=O)(=O)CCOC(=O)c2ccc(C(/C=C(\N)C(F)(F)F)=N/c3ccccc3Cl)cc2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonylethyl 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoate?
The InChIKey is HRXAXKRQTGNCDS-RHPIYXQHSA-N. The full InChI is InChI=1S/C26H22ClF3N2O4S/c1-17-6-12-20(13-7-17)37(34,35)15-14-36-25(33)19-10-8-18(9-11-19)23(16-24(31)26(28,29)30)32-22-5-3-2-4-21(22)27/h2-13,16H,14-15,31H2,1H3/b24-16-,32-23+.
What are the key properties of 2-(4-methylphenyl)sulfonylethyl 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoate?
2-(4-methylphenyl)sulfonylethyl 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoate has a molecular weight of 550.99 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonylethyl 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoate is sourced from PubChem (CID 59632479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).