N-[(4-methylphenyl)-oxo-[4-(trifluoromethyl)anilino]-λ6-sulfanylidene]benzamide

C21H17F3N2O2S — CID 53230438

IUPACN-[(4-methylphenyl)-oxo-[4-(trifluoromethyl)anilino]-λ6-sulfanylidene]benzamide
SMILESCc1ccc(S(=O)(=NC(=O)c2ccccc2)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H17F3N2O2S/c1-15-7-13-19(14-8-15)29(28,26-20(27)16-5-3-2-4-6-16)25-18-11-9-17(10-12-18)21(22,23)24/h2-14H,1H3,(H,25,26,27,28)
InChIKeyBOAAUMXYMKSVQW-UHFFFAOYSA-N
MW418.44 g/mol
LogP5.71
Rot. Bonds4

About N-[(4-methylphenyl)-oxo-[4-(trifluoromethyl)anilino]-λ6-sulfanylidene]benzamide

N-[(4-methylphenyl)-oxo-[4-(trifluoromethyl)anilino]-λ6-sulfanylidene]benzamide (PubChem CID 53230438) has the molecular formula C21H17F3N2O2S and a molecular weight of 418.44 g/mol. Its IUPAC name is N-[(4-methylphenyl)-oxo-[4-(trifluoromethyl)anilino]-λ6-sulfanylidene]benzamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)-oxo-[4-(trifluoromethyl)anilino]-λ6-sulfanylidene]benzamide
PubChem CID53230438
Molecular FormulaC21H17F3N2O2S
Molecular Weight418.44 g/mol
Exact Mass418.10
IUPAC NameN-[(4-methylphenyl)-oxo-[4-(trifluoromethyl)anilino]-λ6-sulfanylidene]benzamide
SMILESCc1ccc(S(=O)(=NC(=O)c2ccccc2)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H17F3N2O2S/c1-15-7-13-19(14-8-15)29(28,26-20(27)16-5-3-2-4-6-16)25-18-11-9-17(10-12-18)21(22,23)24/h2-14H,1H3,(H,25,26,27,28)
InChIKeyBOAAUMXYMKSVQW-UHFFFAOYSA-N
XLogP5.71
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.44
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(NE)-4-methyl-N-[phenyl-[4-(trifluoromethyl)phenyl]methylidene]benzenesulfonamide
CID 134997728
N-[butylamino-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzamide
CID 135011515
4-methyl-N-[(2S)-3-methyl-1-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]butan-2-yl]benzenesulfonamide
CID 132583322
[(4-bromoanilino)-(4-methylphenyl)-oxo-lambda6-sulfanylidene]urea
CID 10832810
1-benzyl-3-[(4-chloroanilino)-(4-methylphenyl)-oxo-λ6-sulfanylidene]urea
CID 11796026
1-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylbenzene
CID 25017943
N-(4-methylphenyl)-4-(trifluoromethyl)benzamide
CID 599447
N-[4-(benzenesulfonamidocarbamoyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 10311292
1-methyl-4-(trifluoromethyl)benzene;toluene
CID 159876070
3-acetyl-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 26970291
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 126093141
3-[4-[(4-methylphenyl)sulfamoyl]phenyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 2234602

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)-oxo-[4-(trifluoromethyl)anilino]-λ6-sulfanylidene]benzamide?
The IUPAC name of N-[(4-methylphenyl)-oxo-[4-(trifluoromethyl)anilino]-λ6-sulfanylidene]benzamide (CID 53230438) is N-[(4-methylphenyl)-oxo-[4-(trifluoromethyl)anilino]-λ6-sulfanylidene]benzamide.
What is the SMILES notation for N-[(4-methylphenyl)-oxo-[4-(trifluoromethyl)anilino]-λ6-sulfanylidene]benzamide?
The canonical SMILES for N-[(4-methylphenyl)-oxo-[4-(trifluoromethyl)anilino]-λ6-sulfanylidene]benzamide is Cc1ccc(S(=O)(=NC(=O)c2ccccc2)Nc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N-[(4-methylphenyl)-oxo-[4-(trifluoromethyl)anilino]-λ6-sulfanylidene]benzamide?
The InChIKey is BOAAUMXYMKSVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O2S/c1-15-7-13-19(14-8-15)29(28,26-20(27)16-5-3-2-4-6-16)25-18-11-9-17(10-12-18)21(22,23)24/h2-14H,1H3,(H,25,26,27,28).
What are the key properties of N-[(4-methylphenyl)-oxo-[4-(trifluoromethyl)anilino]-λ6-sulfanylidene]benzamide?
N-[(4-methylphenyl)-oxo-[4-(trifluoromethyl)anilino]-λ6-sulfanylidene]benzamide has a molecular weight of 418.44 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)-oxo-[4-(trifluoromethyl)anilino]-λ6-sulfanylidene]benzamide is sourced from PubChem (CID 53230438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).