4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfamoyl]butanoic acid

C9H15F3N2O5S — CID 60950540

IUPAC4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfamoyl]butanoic acid
SMILESCN(CC(=O)NCC(F)(F)F)S(=O)(=O)CCCC(=O)O
InChIInChI=1S/C9H15F3N2O5S/c1-14(5-7(15)13-6-9(10,11)12)20(18,19)4-2-3-8(16)17/h2-6H2,1H3,(H,13,15)(H,16,17)
InChIKeyMOWMLNJBDDPNPQ-UHFFFAOYSA-N
MW320.29 g/mol
LogP-0.21
Rot. Bonds8

About 4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfamoyl]butanoic acid

4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfamoyl]butanoic acid (PubChem CID 60950540) has the molecular formula C9H15F3N2O5S and a molecular weight of 320.29 g/mol. Its IUPAC name is 4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfamoyl]butanoic acid.

Molecular Properties

Compound Name4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfamoyl]butanoic acid
PubChem CID60950540
Molecular FormulaC9H15F3N2O5S
Molecular Weight320.29 g/mol
Exact Mass320.07
IUPAC Name4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfamoyl]butanoic acid
SMILESCN(CC(=O)NCC(F)(F)F)S(=O)(=O)CCCC(=O)O
InChIInChI=1S/C9H15F3N2O5S/c1-14(5-7(15)13-6-9(10,11)12)20(18,19)4-2-3-8(16)17/h2-6H2,1H3,(H,13,15)(H,16,17)
InChIKeyMOWMLNJBDDPNPQ-UHFFFAOYSA-N
XLogP-0.21
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfamoyl]butanoic acid?
The IUPAC name of 4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfamoyl]butanoic acid (CID 60950540) is 4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfamoyl]butanoic acid.
What is the SMILES notation for 4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfamoyl]butanoic acid?
The canonical SMILES for 4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfamoyl]butanoic acid is CN(CC(=O)NCC(F)(F)F)S(=O)(=O)CCCC(=O)O.
What is the InChIKey of 4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfamoyl]butanoic acid?
The InChIKey is MOWMLNJBDDPNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O5S/c1-14(5-7(15)13-6-9(10,11)12)20(18,19)4-2-3-8(16)17/h2-6H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfamoyl]butanoic acid?
4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfamoyl]butanoic acid has a molecular weight of 320.29 g/mol, XLogP of -0.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfamoyl]butanoic acid is sourced from PubChem (CID 60950540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).