N-[4-(aminomethyl)oxan-4-yl]-2,4,6-trifluorobenzenesulfonamide

C12H15F3N2O3S — CID 106297868

IUPACN-[4-(aminomethyl)oxan-4-yl]-2,4,6-trifluorobenzenesulfonamide
SMILESNCC1(NS(=O)(=O)c2c(F)cc(F)cc2F)CCOCC1
InChIInChI=1S/C12H15F3N2O3S/c13-8-5-9(14)11(10(15)6-8)21(18,19)17-12(7-16)1-3-20-4-2-12/h5-6,17H,1-4,7,16H2
InChIKeyFLWQUHPLMSXYSX-UHFFFAOYSA-N
MW324.32 g/mol
LogP0.89
Rot. Bonds4

About N-[4-(aminomethyl)oxan-4-yl]-2,4,6-trifluorobenzenesulfonamide

N-[4-(aminomethyl)oxan-4-yl]-2,4,6-trifluorobenzenesulfonamide (PubChem CID 106297868) has the molecular formula C12H15F3N2O3S and a molecular weight of 324.32 g/mol. Its IUPAC name is N-[4-(aminomethyl)oxan-4-yl]-2,4,6-trifluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(aminomethyl)oxan-4-yl]-2,4,6-trifluorobenzenesulfonamide
PubChem CID106297868
Molecular FormulaC12H15F3N2O3S
Molecular Weight324.32 g/mol
Exact Mass324.08
IUPAC NameN-[4-(aminomethyl)oxan-4-yl]-2,4,6-trifluorobenzenesulfonamide
SMILESNCC1(NS(=O)(=O)c2c(F)cc(F)cc2F)CCOCC1
InChIInChI=1S/C12H15F3N2O3S/c13-8-5-9(14)11(10(15)6-8)21(18,19)17-12(7-16)1-3-20-4-2-12/h5-6,17H,1-4,7,16H2
InChIKeyFLWQUHPLMSXYSX-UHFFFAOYSA-N
XLogP0.89
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)oxan-4-yl]-2,4,6-trifluorobenzenesulfonamide?
The IUPAC name of N-[4-(aminomethyl)oxan-4-yl]-2,4,6-trifluorobenzenesulfonamide (CID 106297868) is N-[4-(aminomethyl)oxan-4-yl]-2,4,6-trifluorobenzenesulfonamide.
What is the SMILES notation for N-[4-(aminomethyl)oxan-4-yl]-2,4,6-trifluorobenzenesulfonamide?
The canonical SMILES for N-[4-(aminomethyl)oxan-4-yl]-2,4,6-trifluorobenzenesulfonamide is NCC1(NS(=O)(=O)c2c(F)cc(F)cc2F)CCOCC1.
What is the InChIKey of N-[4-(aminomethyl)oxan-4-yl]-2,4,6-trifluorobenzenesulfonamide?
The InChIKey is FLWQUHPLMSXYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3S/c13-8-5-9(14)11(10(15)6-8)21(18,19)17-12(7-16)1-3-20-4-2-12/h5-6,17H,1-4,7,16H2.
What are the key properties of N-[4-(aminomethyl)oxan-4-yl]-2,4,6-trifluorobenzenesulfonamide?
N-[4-(aminomethyl)oxan-4-yl]-2,4,6-trifluorobenzenesulfonamide has a molecular weight of 324.32 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)oxan-4-yl]-2,4,6-trifluorobenzenesulfonamide is sourced from PubChem (CID 106297868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).