3-aminopropylsulfamoyl 2,2,2-trifluoroacetate

C5H9F3N2O4S — CID 141489984

IUPAC3-aminopropylsulfamoyl 2,2,2-trifluoroacetate
SMILESNCCCNS(=O)(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C5H9F3N2O4S/c6-5(7,8)4(11)14-15(12,13)10-3-1-2-9/h10H,1-3,9H2
InChIKeyXRQIMNXOEXZFIA-UHFFFAOYSA-N
MW250.20 g/mol
LogP-0.72
Rot. Bonds5

About 3-aminopropylsulfamoyl 2,2,2-trifluoroacetate

3-aminopropylsulfamoyl 2,2,2-trifluoroacetate (PubChem CID 141489984) has the molecular formula C5H9F3N2O4S and a molecular weight of 250.20 g/mol. Its IUPAC name is 3-aminopropylsulfamoyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-aminopropylsulfamoyl 2,2,2-trifluoroacetate
PubChem CID141489984
Molecular FormulaC5H9F3N2O4S
Molecular Weight250.20 g/mol
Exact Mass250.02
IUPAC Name3-aminopropylsulfamoyl 2,2,2-trifluoroacetate
SMILESNCCCNS(=O)(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C5H9F3N2O4S/c6-5(7,8)4(11)14-15(12,13)10-3-1-2-9/h10H,1-3,9H2
InChIKeyXRQIMNXOEXZFIA-UHFFFAOYSA-N
XLogP-0.72
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.20
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(Sulfamoylamino)propyl 2,2,2-trifluoroacetate
CID 86702911
1-Amino-3-(sulfinatoamino)propane;2,2,2-trifluoroacetic acid
CID 137376499
3,3,3-Trifluoropropylsulfamoyl butanoate
CID 174966927
1-Amino-2-(sulfamoylamino)ethane;2,2,2-trifluoroacetic acid
CID 175728490
1-(Sulfamoylamino)propane;2,2,2-trifluoroacetic acid
CID 175933781
(Sulfamoylamino)ethane;2,2,2-trifluoroacetic acid
CID 175933782

Frequently Asked Questions

What is the IUPAC name of 3-aminopropylsulfamoyl 2,2,2-trifluoroacetate?
The IUPAC name of 3-aminopropylsulfamoyl 2,2,2-trifluoroacetate (CID 141489984) is 3-aminopropylsulfamoyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 3-aminopropylsulfamoyl 2,2,2-trifluoroacetate?
The canonical SMILES for 3-aminopropylsulfamoyl 2,2,2-trifluoroacetate is NCCCNS(=O)(=O)OC(=O)C(F)(F)F.
What is the InChIKey of 3-aminopropylsulfamoyl 2,2,2-trifluoroacetate?
The InChIKey is XRQIMNXOEXZFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3N2O4S/c6-5(7,8)4(11)14-15(12,13)10-3-1-2-9/h10H,1-3,9H2.
What are the key properties of 3-aminopropylsulfamoyl 2,2,2-trifluoroacetate?
3-aminopropylsulfamoyl 2,2,2-trifluoroacetate has a molecular weight of 250.20 g/mol, XLogP of -0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropylsulfamoyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 141489984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).