N-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-3,5-bis(trifluoromethyl)benzamide

C17H13F6NO2S — CID 2819824

IUPACN-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-3,5-bis(trifluoromethyl)benzamide
SMILESCc1ccc(S(C)(=O)=NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H13F6NO2S/c1-10-3-5-14(6-4-10)27(2,26)24-15(25)11-7-12(16(18,19)20)9-13(8-11)17(21,22)23/h3-9H,1-2H3
InChIKeyDCJRVNVWUFBINJ-UHFFFAOYSA-N
MW409.35 g/mol
LogP5.33
Rot. Bonds2

About N-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-3,5-bis(trifluoromethyl)benzamide

N-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 2819824) has the molecular formula C17H13F6NO2S and a molecular weight of 409.35 g/mol. Its IUPAC name is N-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-3,5-bis(trifluoromethyl)benzamide
PubChem CID2819824
Molecular FormulaC17H13F6NO2S
Molecular Weight409.35 g/mol
Exact Mass409.06
IUPAC NameN-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-3,5-bis(trifluoromethyl)benzamide
SMILESCc1ccc(S(C)(=O)=NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H13F6NO2S/c1-10-3-5-14(6-4-10)27(2,26)24-15(25)11-7-12(16(18,19)20)9-13(8-11)17(21,22)23/h3-9H,1-2H3
InChIKeyDCJRVNVWUFBINJ-UHFFFAOYSA-N
XLogP5.33
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.35
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-3,5-bis(trifluoromethyl)benzamide (CID 2819824) is N-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-3,5-bis(trifluoromethyl)benzamide is Cc1ccc(S(C)(=O)=NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is DCJRVNVWUFBINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F6NO2S/c1-10-3-5-14(6-4-10)27(2,26)24-15(25)11-7-12(16(18,19)20)9-13(8-11)17(21,22)23/h3-9H,1-2H3.
What are the key properties of N-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-3,5-bis(trifluoromethyl)benzamide?
N-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 409.35 g/mol, XLogP of 5.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 2819824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).