4-[[3-aminopropyl(methyl)sulfamoyl]amino]-1,1,1-trifluorobutane

C8H18F3N3O2S — CID 113327230

IUPAC4-[[3-aminopropyl(methyl)sulfamoyl]amino]-1,1,1-trifluorobutane
SMILESCN(CCCN)S(=O)(=O)NCCCC(F)(F)F
InChIInChI=1S/C8H18F3N3O2S/c1-14(7-3-5-12)17(15,16)13-6-2-4-8(9,10)11/h13H,2-7,12H2,1H3
InChIKeyIKTTVERTLWZSQL-UHFFFAOYSA-N
MW277.31 g/mol
LogP0.44
Rot. Bonds8

About 4-[[3-aminopropyl(methyl)sulfamoyl]amino]-1,1,1-trifluorobutane

4-[[3-aminopropyl(methyl)sulfamoyl]amino]-1,1,1-trifluorobutane (PubChem CID 113327230) has the molecular formula C8H18F3N3O2S and a molecular weight of 277.31 g/mol. Its IUPAC name is 4-[[3-aminopropyl(methyl)sulfamoyl]amino]-1,1,1-trifluorobutane.

Molecular Properties

Compound Name4-[[3-aminopropyl(methyl)sulfamoyl]amino]-1,1,1-trifluorobutane
PubChem CID113327230
Molecular FormulaC8H18F3N3O2S
Molecular Weight277.31 g/mol
Exact Mass277.11
IUPAC Name4-[[3-aminopropyl(methyl)sulfamoyl]amino]-1,1,1-trifluorobutane
SMILESCN(CCCN)S(=O)(=O)NCCCC(F)(F)F
InChIInChI=1S/C8H18F3N3O2S/c1-14(7-3-5-12)17(15,16)13-6-2-4-8(9,10)11/h13H,2-7,12H2,1H3
InChIKeyIKTTVERTLWZSQL-UHFFFAOYSA-N
XLogP0.44
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 50.44
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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Related Compounds

4-(Dimethylsulfamoylamino)-1,1,1-trifluoro-2,2-dimethylbutane
CID 100744474
N'-[ethyl(2,2,2-trifluoroethyl)sulfamoyl]-N'-methylpropane-1,3-diamine
CID 55010325
N'-[cyclopropyl(2,2,2-trifluoroethyl)sulfamoyl]-N'-methylpropane-1,3-diamine
CID 55010470
N'-methyl-N'-[propyl(2,2,2-trifluoroethyl)sulfamoyl]propane-1,3-diamine
CID 55010519
N'-methyl-N'-[propan-2-yl(2,2,2-trifluoroethyl)sulfamoyl]propane-1,3-diamine
CID 55010664
1-Amino-3-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propane
CID 61456355
N'-methyl-N'-[methyl(2,2,2-trifluoroethyl)sulfamoyl]propane-1,3-diamine
CID 61456649
3-[[3-Aminopropyl(methyl)sulfamoyl]amino]-1,1,1-trifluoropropane
CID 63226678
N'-methyl-N'-[methyl(3,3,3-trifluoropropyl)sulfamoyl]propane-1,3-diamine
CID 65534653
N'-methyl-N'-[methyl(2,2,2-trifluoroethyl)sulfamoyl]-N-propylpropane-1,3-diamine
CID 65772820
N'-methyl-N'-[methyl(2,2,2-trifluoroethyl)sulfamoyl]-N-propan-2-ylpropane-1,3-diamine
CID 65772823
N-ethyl-N'-methyl-N'-[methyl(2,2,2-trifluoroethyl)sulfamoyl]propane-1,3-diamine
CID 65773963

Frequently Asked Questions

What is the IUPAC name of 4-[[3-aminopropyl(methyl)sulfamoyl]amino]-1,1,1-trifluorobutane?
The IUPAC name of 4-[[3-aminopropyl(methyl)sulfamoyl]amino]-1,1,1-trifluorobutane (CID 113327230) is 4-[[3-aminopropyl(methyl)sulfamoyl]amino]-1,1,1-trifluorobutane.
What is the SMILES notation for 4-[[3-aminopropyl(methyl)sulfamoyl]amino]-1,1,1-trifluorobutane?
The canonical SMILES for 4-[[3-aminopropyl(methyl)sulfamoyl]amino]-1,1,1-trifluorobutane is CN(CCCN)S(=O)(=O)NCCCC(F)(F)F.
What is the InChIKey of 4-[[3-aminopropyl(methyl)sulfamoyl]amino]-1,1,1-trifluorobutane?
The InChIKey is IKTTVERTLWZSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18F3N3O2S/c1-14(7-3-5-12)17(15,16)13-6-2-4-8(9,10)11/h13H,2-7,12H2,1H3.
What are the key properties of 4-[[3-aminopropyl(methyl)sulfamoyl]amino]-1,1,1-trifluorobutane?
4-[[3-aminopropyl(methyl)sulfamoyl]amino]-1,1,1-trifluorobutane has a molecular weight of 277.31 g/mol, XLogP of 0.44, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-aminopropyl(methyl)sulfamoyl]amino]-1,1,1-trifluorobutane is sourced from PubChem (CID 113327230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).