N-(2-aminoethyl)-N-benzyl-4,4,4-trifluorobutane-1-sulfonamide

C13H19F3N2O2S — CID 83048413

IUPACN-(2-aminoethyl)-N-benzyl-4,4,4-trifluorobutane-1-sulfonamide
SMILESNCCN(Cc1ccccc1)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C13H19F3N2O2S/c14-13(15,16)7-4-10-21(19,20)18(9-8-17)11-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11,17H2
InChIKeyBLXKODQGYHSVME-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.12
Rot. Bonds8

About N-(2-aminoethyl)-N-benzyl-4,4,4-trifluorobutane-1-sulfonamide

N-(2-aminoethyl)-N-benzyl-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 83048413) has the molecular formula C13H19F3N2O2S and a molecular weight of 324.37 g/mol. Its IUPAC name is N-(2-aminoethyl)-N-benzyl-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-N-benzyl-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID83048413
Molecular FormulaC13H19F3N2O2S
Molecular Weight324.37 g/mol
Exact Mass324.11
IUPAC NameN-(2-aminoethyl)-N-benzyl-4,4,4-trifluorobutane-1-sulfonamide
SMILESNCCN(Cc1ccccc1)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C13H19F3N2O2S/c14-13(15,16)7-4-10-21(19,20)18(9-8-17)11-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11,17H2
InChIKeyBLXKODQGYHSVME-UHFFFAOYSA-N
XLogP2.12
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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N'-benzyl-N'-(diethylsulfamoyl)ethane-1,2-diamine
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CID 67641807
methyl 3-[3-aminopropyl(benzyl)sulfamoyl]propanoate
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CID 43173076
3-[benzyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 60948432
N-(2-aminoethyl)-N-benzyl-1-cyclohexylmethanesulfonamide;hydrochloride
CID 120584146
N-(3-aminopropyl)-N-benzyl-1,1-difluoromethanesulfonamide
CID 107366466
N-(2-aminoethyl)-N-butyl-1-phenylmethanesulfonamide
CID 63766951
N,N-dibenzylpropane-1-sulfonamide
CID 60642874
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CID 120895456

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N-benzyl-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-(2-aminoethyl)-N-benzyl-4,4,4-trifluorobutane-1-sulfonamide (CID 83048413) is N-(2-aminoethyl)-N-benzyl-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-(2-aminoethyl)-N-benzyl-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-(2-aminoethyl)-N-benzyl-4,4,4-trifluorobutane-1-sulfonamide is NCCN(Cc1ccccc1)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of N-(2-aminoethyl)-N-benzyl-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is BLXKODQGYHSVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O2S/c14-13(15,16)7-4-10-21(19,20)18(9-8-17)11-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11,17H2.
What are the key properties of N-(2-aminoethyl)-N-benzyl-4,4,4-trifluorobutane-1-sulfonamide?
N-(2-aminoethyl)-N-benzyl-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 324.37 g/mol, XLogP of 2.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N-benzyl-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 83048413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).