N-(2-aminoethyl)-3-fluoro-N-pentan-3-ylbenzenesulfonamide

C13H21FN2O2S — CID 55243728

IUPACN-(2-aminoethyl)-3-fluoro-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)N(CCN)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C13H21FN2O2S/c1-3-12(4-2)16(9-8-15)19(17,18)13-7-5-6-11(14)10-13/h5-7,10,12H,3-4,8-9,15H2,1-2H3
InChIKeyYJJMNVDUFJYPAE-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.96
Rot. Bonds7

About N-(2-aminoethyl)-3-fluoro-N-pentan-3-ylbenzenesulfonamide

N-(2-aminoethyl)-3-fluoro-N-pentan-3-ylbenzenesulfonamide (PubChem CID 55243728) has the molecular formula C13H21FN2O2S and a molecular weight of 288.39 g/mol. Its IUPAC name is N-(2-aminoethyl)-3-fluoro-N-pentan-3-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-3-fluoro-N-pentan-3-ylbenzenesulfonamide
PubChem CID55243728
Molecular FormulaC13H21FN2O2S
Molecular Weight288.39 g/mol
Exact Mass288.13
IUPAC NameN-(2-aminoethyl)-3-fluoro-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)N(CCN)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C13H21FN2O2S/c1-3-12(4-2)16(9-8-15)19(17,18)13-7-5-6-11(14)10-13/h5-7,10,12H,3-4,8-9,15H2,1-2H3
InChIKeyYJJMNVDUFJYPAE-UHFFFAOYSA-N
XLogP1.96
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-3-fluoro-N-pentan-3-ylbenzenesulfonamide?
The IUPAC name of N-(2-aminoethyl)-3-fluoro-N-pentan-3-ylbenzenesulfonamide (CID 55243728) is N-(2-aminoethyl)-3-fluoro-N-pentan-3-ylbenzenesulfonamide.
What is the SMILES notation for N-(2-aminoethyl)-3-fluoro-N-pentan-3-ylbenzenesulfonamide?
The canonical SMILES for N-(2-aminoethyl)-3-fluoro-N-pentan-3-ylbenzenesulfonamide is CCC(CC)N(CCN)S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of N-(2-aminoethyl)-3-fluoro-N-pentan-3-ylbenzenesulfonamide?
The InChIKey is YJJMNVDUFJYPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O2S/c1-3-12(4-2)16(9-8-15)19(17,18)13-7-5-6-11(14)10-13/h5-7,10,12H,3-4,8-9,15H2,1-2H3.
What are the key properties of N-(2-aminoethyl)-3-fluoro-N-pentan-3-ylbenzenesulfonamide?
N-(2-aminoethyl)-3-fluoro-N-pentan-3-ylbenzenesulfonamide has a molecular weight of 288.39 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-3-fluoro-N-pentan-3-ylbenzenesulfonamide is sourced from PubChem (CID 55243728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).