4-methyl-N-[4-(trifluoromethyl)phenyl]sulfonylpentanamide

C13H16F3NO3S — CID 87011415

IUPAC4-methyl-N-[4-(trifluoromethyl)phenyl]sulfonylpentanamide
SMILESCC(C)CCC(=O)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO3S/c1-9(2)3-8-12(18)17-21(19,20)11-6-4-10(5-7-11)13(14,15)16/h4-7,9H,3,8H2,1-2H3,(H,17,18)
InChIKeyOSPRDZCPGJJPED-UHFFFAOYSA-N
MW323.34 g/mol
LogP2.95
Rot. Bonds5

About 4-methyl-N-[4-(trifluoromethyl)phenyl]sulfonylpentanamide

4-methyl-N-[4-(trifluoromethyl)phenyl]sulfonylpentanamide (PubChem CID 87011415) has the molecular formula C13H16F3NO3S and a molecular weight of 323.34 g/mol. Its IUPAC name is 4-methyl-N-[4-(trifluoromethyl)phenyl]sulfonylpentanamide.

Molecular Properties

Compound Name4-methyl-N-[4-(trifluoromethyl)phenyl]sulfonylpentanamide
PubChem CID87011415
Molecular FormulaC13H16F3NO3S
Molecular Weight323.34 g/mol
Exact Mass323.08
IUPAC Name4-methyl-N-[4-(trifluoromethyl)phenyl]sulfonylpentanamide
SMILESCC(C)CCC(=O)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO3S/c1-9(2)3-8-12(18)17-21(19,20)11-6-4-10(5-7-11)13(14,15)16/h4-7,9H,3,8H2,1-2H3,(H,17,18)
InChIKeyOSPRDZCPGJJPED-UHFFFAOYSA-N
XLogP2.95
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-(trifluoromethyl)phenyl]sulfonylpentanamide?
The IUPAC name of 4-methyl-N-[4-(trifluoromethyl)phenyl]sulfonylpentanamide (CID 87011415) is 4-methyl-N-[4-(trifluoromethyl)phenyl]sulfonylpentanamide.
What is the SMILES notation for 4-methyl-N-[4-(trifluoromethyl)phenyl]sulfonylpentanamide?
The canonical SMILES for 4-methyl-N-[4-(trifluoromethyl)phenyl]sulfonylpentanamide is CC(C)CCC(=O)NS(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-methyl-N-[4-(trifluoromethyl)phenyl]sulfonylpentanamide?
The InChIKey is OSPRDZCPGJJPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3S/c1-9(2)3-8-12(18)17-21(19,20)11-6-4-10(5-7-11)13(14,15)16/h4-7,9H,3,8H2,1-2H3,(H,17,18).
What are the key properties of 4-methyl-N-[4-(trifluoromethyl)phenyl]sulfonylpentanamide?
4-methyl-N-[4-(trifluoromethyl)phenyl]sulfonylpentanamide has a molecular weight of 323.34 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-(trifluoromethyl)phenyl]sulfonylpentanamide is sourced from PubChem (CID 87011415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).