3-(pentanoylamino)-N-(trifluoromethylsulfonyl)benzamide

C13H15F3N2O4S — CID 54227049

IUPAC3-(pentanoylamino)-N-(trifluoromethylsulfonyl)benzamide
SMILESCCCCC(=O)Nc1cccc(C(=O)NS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C13H15F3N2O4S/c1-2-3-7-11(19)17-10-6-4-5-9(8-10)12(20)18-23(21,22)13(14,15)16/h4-6,8H,2-3,7H2,1H3,(H,17,19)(H,18,20)
InChIKeyQGORERXRHVNNMT-UHFFFAOYSA-N
MW352.33 g/mol
LogP2.39
Rot. Bonds6

About 3-(pentanoylamino)-N-(trifluoromethylsulfonyl)benzamide

3-(pentanoylamino)-N-(trifluoromethylsulfonyl)benzamide (PubChem CID 54227049) has the molecular formula C13H15F3N2O4S and a molecular weight of 352.33 g/mol. Its IUPAC name is 3-(pentanoylamino)-N-(trifluoromethylsulfonyl)benzamide.

Molecular Properties

Compound Name3-(pentanoylamino)-N-(trifluoromethylsulfonyl)benzamide
PubChem CID54227049
Molecular FormulaC13H15F3N2O4S
Molecular Weight352.33 g/mol
Exact Mass352.07
IUPAC Name3-(pentanoylamino)-N-(trifluoromethylsulfonyl)benzamide
SMILESCCCCC(=O)Nc1cccc(C(=O)NS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C13H15F3N2O4S/c1-2-3-7-11(19)17-10-6-4-5-9(8-10)12(20)18-23(21,22)13(14,15)16/h4-6,8H,2-3,7H2,1H3,(H,17,19)(H,18,20)
InChIKeyQGORERXRHVNNMT-UHFFFAOYSA-N
XLogP2.39
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(pentanoylamino)-N-(trifluoromethylsulfonyl)benzamide?
The IUPAC name of 3-(pentanoylamino)-N-(trifluoromethylsulfonyl)benzamide (CID 54227049) is 3-(pentanoylamino)-N-(trifluoromethylsulfonyl)benzamide.
What is the SMILES notation for 3-(pentanoylamino)-N-(trifluoromethylsulfonyl)benzamide?
The canonical SMILES for 3-(pentanoylamino)-N-(trifluoromethylsulfonyl)benzamide is CCCCC(=O)Nc1cccc(C(=O)NS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 3-(pentanoylamino)-N-(trifluoromethylsulfonyl)benzamide?
The InChIKey is QGORERXRHVNNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O4S/c1-2-3-7-11(19)17-10-6-4-5-9(8-10)12(20)18-23(21,22)13(14,15)16/h4-6,8H,2-3,7H2,1H3,(H,17,19)(H,18,20).
What are the key properties of 3-(pentanoylamino)-N-(trifluoromethylsulfonyl)benzamide?
3-(pentanoylamino)-N-(trifluoromethylsulfonyl)benzamide has a molecular weight of 352.33 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pentanoylamino)-N-(trifluoromethylsulfonyl)benzamide is sourced from PubChem (CID 54227049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).