N'-[(1-methylsulfonylpiperidin-3-yl)methyl]-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine

C11H22F3N3O2S — CID 107494632

IUPACN'-[(1-methylsulfonylpiperidin-3-yl)methyl]-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESCS(=O)(=O)N1CCCC(CN(CCN)CC(F)(F)F)C1
InChIInChI=1S/C11H22F3N3O2S/c1-20(18,19)17-5-2-3-10(8-17)7-16(6-4-15)9-11(12,13)14/h10H,2-9,15H2,1H3
InChIKeyDSPDLYOFBDWCQU-UHFFFAOYSA-N
MW317.38 g/mol
LogP0.48
Rot. Bonds6

About N'-[(1-methylsulfonylpiperidin-3-yl)methyl]-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine

N'-[(1-methylsulfonylpiperidin-3-yl)methyl]-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine (PubChem CID 107494632) has the molecular formula C11H22F3N3O2S and a molecular weight of 317.38 g/mol. Its IUPAC name is N'-[(1-methylsulfonylpiperidin-3-yl)methyl]-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(1-methylsulfonylpiperidin-3-yl)methyl]-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
PubChem CID107494632
Molecular FormulaC11H22F3N3O2S
Molecular Weight317.38 g/mol
Exact Mass317.14
IUPAC NameN'-[(1-methylsulfonylpiperidin-3-yl)methyl]-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESCS(=O)(=O)N1CCCC(CN(CCN)CC(F)(F)F)C1
InChIInChI=1S/C11H22F3N3O2S/c1-20(18,19)17-5-2-3-10(8-17)7-16(6-4-15)9-11(12,13)14/h10H,2-9,15H2,1H3
InChIKeyDSPDLYOFBDWCQU-UHFFFAOYSA-N
XLogP0.48
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N'-[(1-methylsulfonylpiperidin-3-yl)methyl]-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[(1-methylsulfonylpiperidin-3-yl)methyl]-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The IUPAC name of N'-[(1-methylsulfonylpiperidin-3-yl)methyl]-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine (CID 107494632) is N'-[(1-methylsulfonylpiperidin-3-yl)methyl]-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[(1-methylsulfonylpiperidin-3-yl)methyl]-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The canonical SMILES for N'-[(1-methylsulfonylpiperidin-3-yl)methyl]-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine is CS(=O)(=O)N1CCCC(CN(CCN)CC(F)(F)F)C1.
What is the InChIKey of N'-[(1-methylsulfonylpiperidin-3-yl)methyl]-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The InChIKey is DSPDLYOFBDWCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22F3N3O2S/c1-20(18,19)17-5-2-3-10(8-17)7-16(6-4-15)9-11(12,13)14/h10H,2-9,15H2,1H3.
What are the key properties of N'-[(1-methylsulfonylpiperidin-3-yl)methyl]-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
N'-[(1-methylsulfonylpiperidin-3-yl)methyl]-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine has a molecular weight of 317.38 g/mol, XLogP of 0.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1-methylsulfonylpiperidin-3-yl)methyl]-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine is sourced from PubChem (CID 107494632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).