1,1,1-trifluoro-4-[[3-hydroxypropyl(methyl)sulfamoyl]amino]butane

C8H17F3N2O3S — CID 113328176

IUPAC1,1,1-trifluoro-4-[[3-hydroxypropyl(methyl)sulfamoyl]amino]butane
SMILESCN(CCCO)S(=O)(=O)NCCCC(F)(F)F
InChIInChI=1S/C8H17F3N2O3S/c1-13(6-3-7-14)17(15,16)12-5-2-4-8(9,10)11/h12,14H,2-7H2,1H3
InChIKeyNJRXKBBPXPQIJJ-UHFFFAOYSA-N
MW278.30 g/mol
LogP0.48
Rot. Bonds8

About 1,1,1-trifluoro-4-[[3-hydroxypropyl(methyl)sulfamoyl]amino]butane

1,1,1-trifluoro-4-[[3-hydroxypropyl(methyl)sulfamoyl]amino]butane (PubChem CID 113328176) has the molecular formula C8H17F3N2O3S and a molecular weight of 278.30 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-[[3-hydroxypropyl(methyl)sulfamoyl]amino]butane.

Molecular Properties

Compound Name1,1,1-trifluoro-4-[[3-hydroxypropyl(methyl)sulfamoyl]amino]butane
PubChem CID113328176
Molecular FormulaC8H17F3N2O3S
Molecular Weight278.30 g/mol
Exact Mass278.09
IUPAC Name1,1,1-trifluoro-4-[[3-hydroxypropyl(methyl)sulfamoyl]amino]butane
SMILESCN(CCCO)S(=O)(=O)NCCCC(F)(F)F
InChIInChI=1S/C8H17F3N2O3S/c1-13(6-3-7-14)17(15,16)12-5-2-4-8(9,10)11/h12,14H,2-7H2,1H3
InChIKeyNJRXKBBPXPQIJJ-UHFFFAOYSA-N
XLogP0.48
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-[[3-hydroxypropyl(methyl)sulfamoyl]amino]butane?
The IUPAC name of 1,1,1-trifluoro-4-[[3-hydroxypropyl(methyl)sulfamoyl]amino]butane (CID 113328176) is 1,1,1-trifluoro-4-[[3-hydroxypropyl(methyl)sulfamoyl]amino]butane.
What is the SMILES notation for 1,1,1-trifluoro-4-[[3-hydroxypropyl(methyl)sulfamoyl]amino]butane?
The canonical SMILES for 1,1,1-trifluoro-4-[[3-hydroxypropyl(methyl)sulfamoyl]amino]butane is CN(CCCO)S(=O)(=O)NCCCC(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-[[3-hydroxypropyl(methyl)sulfamoyl]amino]butane?
The InChIKey is NJRXKBBPXPQIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17F3N2O3S/c1-13(6-3-7-14)17(15,16)12-5-2-4-8(9,10)11/h12,14H,2-7H2,1H3.
What are the key properties of 1,1,1-trifluoro-4-[[3-hydroxypropyl(methyl)sulfamoyl]amino]butane?
1,1,1-trifluoro-4-[[3-hydroxypropyl(methyl)sulfamoyl]amino]butane has a molecular weight of 278.30 g/mol, XLogP of 0.48, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-[[3-hydroxypropyl(methyl)sulfamoyl]amino]butane is sourced from PubChem (CID 113328176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).