3-(2-methylpropylsulfonylamino)propanamide;2,2,2-trifluoroacetic acid

C9H17F3N2O5S — CID 21094804

IUPAC3-(2-methylpropylsulfonylamino)propanamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CS(=O)(=O)NCCC(N)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C7H16N2O3S.C2HF3O2/c1-6(2)5-13(11,12)9-4-3-7(8)10;3-2(4,5)1(6)7/h6,9H,3-5H2,1-2H3,(H2,8,10);(H,6,7)
InChIKeyAFYDNDCHCUPBJE-UHFFFAOYSA-N
MW322.31 g/mol
LogP0.07
Rot. Bonds6

About 3-(2-methylpropylsulfonylamino)propanamide;2,2,2-trifluoroacetic acid

3-(2-methylpropylsulfonylamino)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 21094804) has the molecular formula C9H17F3N2O5S and a molecular weight of 322.31 g/mol. Its IUPAC name is 3-(2-methylpropylsulfonylamino)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(2-methylpropylsulfonylamino)propanamide;2,2,2-trifluoroacetic acid
PubChem CID21094804
Molecular FormulaC9H17F3N2O5S
Molecular Weight322.31 g/mol
Exact Mass322.08
IUPAC Name3-(2-methylpropylsulfonylamino)propanamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CS(=O)(=O)NCCC(N)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C7H16N2O3S.C2HF3O2/c1-6(2)5-13(11,12)9-4-3-7(8)10;3-2(4,5)1(6)7/h6,9H,3-5H2,1-2H3,(H2,8,10);(H,6,7)
InChIKeyAFYDNDCHCUPBJE-UHFFFAOYSA-N
XLogP0.07
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropylsulfonylamino)propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(2-methylpropylsulfonylamino)propanamide;2,2,2-trifluoroacetic acid (CID 21094804) is 3-(2-methylpropylsulfonylamino)propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(2-methylpropylsulfonylamino)propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(2-methylpropylsulfonylamino)propanamide;2,2,2-trifluoroacetic acid is CC(C)CS(=O)(=O)NCCC(N)=O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(2-methylpropylsulfonylamino)propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is AFYDNDCHCUPBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O3S.C2HF3O2/c1-6(2)5-13(11,12)9-4-3-7(8)10;3-2(4,5)1(6)7/h6,9H,3-5H2,1-2H3,(H2,8,10);(H,6,7).
What are the key properties of 3-(2-methylpropylsulfonylamino)propanamide;2,2,2-trifluoroacetic acid?
3-(2-methylpropylsulfonylamino)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 322.31 g/mol, XLogP of 0.07, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropylsulfonylamino)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 21094804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).