N-[3-(aminomethyl)pentan-3-yl]-4,4,4-trifluoro-N-propylbutane-1-sulfonamide

C13H27F3N2O2S — CID 83048673

IUPACN-[3-(aminomethyl)pentan-3-yl]-4,4,4-trifluoro-N-propylbutane-1-sulfonamide
SMILESCCCN(C(CC)(CC)CN)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C13H27F3N2O2S/c1-4-9-18(12(5-2,6-3)11-17)21(19,20)10-7-8-13(14,15)16/h4-11,17H2,1-3H3
InChIKeyPUZGSZBOURSOKJ-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.89
Rot. Bonds10

About N-[3-(aminomethyl)pentan-3-yl]-4,4,4-trifluoro-N-propylbutane-1-sulfonamide

N-[3-(aminomethyl)pentan-3-yl]-4,4,4-trifluoro-N-propylbutane-1-sulfonamide (PubChem CID 83048673) has the molecular formula C13H27F3N2O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-4,4,4-trifluoro-N-propylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-4,4,4-trifluoro-N-propylbutane-1-sulfonamide
PubChem CID83048673
Molecular FormulaC13H27F3N2O2S
Molecular Weight332.43 g/mol
Exact Mass332.17
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-4,4,4-trifluoro-N-propylbutane-1-sulfonamide
SMILESCCCN(C(CC)(CC)CN)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C13H27F3N2O2S/c1-4-9-18(12(5-2,6-3)11-17)21(19,20)10-7-8-13(14,15)16/h4-11,17H2,1-3H3
InChIKeyPUZGSZBOURSOKJ-UHFFFAOYSA-N
XLogP2.89
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-4,4,4-trifluoro-N-propylbutane-1-sulfonamide?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-4,4,4-trifluoro-N-propylbutane-1-sulfonamide (CID 83048673) is N-[3-(aminomethyl)pentan-3-yl]-4,4,4-trifluoro-N-propylbutane-1-sulfonamide.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-4,4,4-trifluoro-N-propylbutane-1-sulfonamide?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-4,4,4-trifluoro-N-propylbutane-1-sulfonamide is CCCN(C(CC)(CC)CN)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-4,4,4-trifluoro-N-propylbutane-1-sulfonamide?
The InChIKey is PUZGSZBOURSOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27F3N2O2S/c1-4-9-18(12(5-2,6-3)11-17)21(19,20)10-7-8-13(14,15)16/h4-11,17H2,1-3H3.
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-4,4,4-trifluoro-N-propylbutane-1-sulfonamide?
N-[3-(aminomethyl)pentan-3-yl]-4,4,4-trifluoro-N-propylbutane-1-sulfonamide has a molecular weight of 332.43 g/mol, XLogP of 2.89, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-4,4,4-trifluoro-N-propylbutane-1-sulfonamide is sourced from PubChem (CID 83048673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).