3-tert-butyl-N-[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]-4-methylbenzamide

C21H25F3N2O3S — CID 58663071

IUPAC3-tert-butyl-N-[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]-4-methylbenzamide
SMILESCCNc1ccc(S(=O)(=O)C(F)(F)F)cc1NC(=O)c1ccc(C)c(C(C)(C)C)c1
InChIInChI=1S/C21H25F3N2O3S/c1-6-25-17-10-9-15(30(28,29)21(22,23)24)12-18(17)26-19(27)14-8-7-13(2)16(11-14)20(3,4)5/h7-12,25H,6H2,1-5H3,(H,26,27)
InChIKeyCQXLKCATFVRBIT-UHFFFAOYSA-N
MW442.50 g/mol
LogP5.27
Rot. Bonds5

About 3-tert-butyl-N-[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]-4-methylbenzamide

3-tert-butyl-N-[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]-4-methylbenzamide (PubChem CID 58663071) has the molecular formula C21H25F3N2O3S and a molecular weight of 442.50 g/mol. Its IUPAC name is 3-tert-butyl-N-[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-tert-butyl-N-[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]-4-methylbenzamide
PubChem CID58663071
Molecular FormulaC21H25F3N2O3S
Molecular Weight442.50 g/mol
Exact Mass442.15
IUPAC Name3-tert-butyl-N-[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]-4-methylbenzamide
SMILESCCNc1ccc(S(=O)(=O)C(F)(F)F)cc1NC(=O)c1ccc(C)c(C(C)(C)C)c1
InChIInChI=1S/C21H25F3N2O3S/c1-6-25-17-10-9-15(30(28,29)21(22,23)24)12-18(17)26-19(27)14-8-7-13(2)16(11-14)20(3,4)5/h7-12,25H,6H2,1-5H3,(H,26,27)
InChIKeyCQXLKCATFVRBIT-UHFFFAOYSA-N
XLogP5.27
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.50
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-tert-butyl-N-[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]-4-methylbenzamide (CID 58663071) is 3-tert-butyl-N-[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-tert-butyl-N-[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-tert-butyl-N-[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]-4-methylbenzamide is CCNc1ccc(S(=O)(=O)C(F)(F)F)cc1NC(=O)c1ccc(C)c(C(C)(C)C)c1.
What is the InChIKey of 3-tert-butyl-N-[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]-4-methylbenzamide?
The InChIKey is CQXLKCATFVRBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O3S/c1-6-25-17-10-9-15(30(28,29)21(22,23)24)12-18(17)26-19(27)14-8-7-13(2)16(11-14)20(3,4)5/h7-12,25H,6H2,1-5H3,(H,26,27).
What are the key properties of 3-tert-butyl-N-[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]-4-methylbenzamide?
3-tert-butyl-N-[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]-4-methylbenzamide has a molecular weight of 442.50 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 58663071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).