2-methyl-6-(2,2,2-trifluoroethylsulfamoylamino)heptanoic acid

C10H19F3N2O4S — CID 114806412

IUPAC2-methyl-6-(2,2,2-trifluoroethylsulfamoylamino)heptanoic acid
SMILESCC(CCCC(C)C(=O)O)NS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C10H19F3N2O4S/c1-7(9(16)17)4-3-5-8(2)15-20(18,19)14-6-10(11,12)13/h7-8,14-15H,3-6H2,1-2H3,(H,16,17)
InChIKeyPEBDRZNFFXGFIS-UHFFFAOYSA-N
MW320.33 g/mol
LogP1.25
Rot. Bonds9

About 2-methyl-6-(2,2,2-trifluoroethylsulfamoylamino)heptanoic acid

2-methyl-6-(2,2,2-trifluoroethylsulfamoylamino)heptanoic acid (PubChem CID 114806412) has the molecular formula C10H19F3N2O4S and a molecular weight of 320.33 g/mol. Its IUPAC name is 2-methyl-6-(2,2,2-trifluoroethylsulfamoylamino)heptanoic acid.

Molecular Properties

Compound Name2-methyl-6-(2,2,2-trifluoroethylsulfamoylamino)heptanoic acid
PubChem CID114806412
Molecular FormulaC10H19F3N2O4S
Molecular Weight320.33 g/mol
Exact Mass320.10
IUPAC Name2-methyl-6-(2,2,2-trifluoroethylsulfamoylamino)heptanoic acid
SMILESCC(CCCC(C)C(=O)O)NS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C10H19F3N2O4S/c1-7(9(16)17)4-3-5-8(2)15-20(18,19)14-6-10(11,12)13/h7-8,14-15H,3-6H2,1-2H3,(H,16,17)
InChIKeyPEBDRZNFFXGFIS-UHFFFAOYSA-N
XLogP1.25
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(2,2,2-trifluoroethylsulfamoylamino)heptanoic acid?
The IUPAC name of 2-methyl-6-(2,2,2-trifluoroethylsulfamoylamino)heptanoic acid (CID 114806412) is 2-methyl-6-(2,2,2-trifluoroethylsulfamoylamino)heptanoic acid.
What is the SMILES notation for 2-methyl-6-(2,2,2-trifluoroethylsulfamoylamino)heptanoic acid?
The canonical SMILES for 2-methyl-6-(2,2,2-trifluoroethylsulfamoylamino)heptanoic acid is CC(CCCC(C)C(=O)O)NS(=O)(=O)NCC(F)(F)F.
What is the InChIKey of 2-methyl-6-(2,2,2-trifluoroethylsulfamoylamino)heptanoic acid?
The InChIKey is PEBDRZNFFXGFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3N2O4S/c1-7(9(16)17)4-3-5-8(2)15-20(18,19)14-6-10(11,12)13/h7-8,14-15H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 2-methyl-6-(2,2,2-trifluoroethylsulfamoylamino)heptanoic acid?
2-methyl-6-(2,2,2-trifluoroethylsulfamoylamino)heptanoic acid has a molecular weight of 320.33 g/mol, XLogP of 1.25, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(2,2,2-trifluoroethylsulfamoylamino)heptanoic acid is sourced from PubChem (CID 114806412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).