[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4,5-difluorophenyl]methanamine

C12H14F2N2O2S — CID 105123683

IUPAC[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4,5-difluorophenyl]methanamine
SMILESNCc1cc(F)c(F)c(S(=O)(=O)N2CC=CCC2)c1
InChIInChI=1S/C12H14F2N2O2S/c13-10-6-9(8-15)7-11(12(10)14)19(17,18)16-4-2-1-3-5-16/h1-2,6-7H,3-5,8,15H2
InChIKeyVZOZPDHRKQFTQN-UHFFFAOYSA-N
MW288.32 g/mol
LogP1.37
Rot. Bonds3

About [3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4,5-difluorophenyl]methanamine

[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4,5-difluorophenyl]methanamine (PubChem CID 105123683) has the molecular formula C12H14F2N2O2S and a molecular weight of 288.32 g/mol. Its IUPAC name is [3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4,5-difluorophenyl]methanamine.

Molecular Properties

Compound Name[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4,5-difluorophenyl]methanamine
PubChem CID105123683
Molecular FormulaC12H14F2N2O2S
Molecular Weight288.32 g/mol
Exact Mass288.07
IUPAC Name[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4,5-difluorophenyl]methanamine
SMILESNCc1cc(F)c(F)c(S(=O)(=O)N2CC=CCC2)c1
InChIInChI=1S/C12H14F2N2O2S/c13-10-6-9(8-15)7-11(12(10)14)19(17,18)16-4-2-1-3-5-16/h1-2,6-7H,3-5,8,15H2
InChIKeyVZOZPDHRKQFTQN-UHFFFAOYSA-N
XLogP1.37
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[3,4-difluoro-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine
CID 106317273
[3,4-difluoro-5-(2-methylthiomorpholin-4-yl)sulfonylphenyl]methanamine
CID 105123566
[5-chloro-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-fluorophenyl]methanol
CID 114413737
1-[5-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-fluorophenyl]-N-methylmethanamine
CID 114413990
N-[[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-3-fluorophenyl]methyl]propan-2-amine
CID 114414036
1-[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]-N-methylmethanamine
CID 114413890
2-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 105118472
[3-fluoro-5-(3-methoxypiperidin-1-yl)sulfonyl-4-methylphenyl]methanamine
CID 102971771
N-[(3,4-difluoro-5-pyrrolidin-1-ylsulfonylphenyl)methyl]propan-2-amine
CID 105118558
1-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-4-ethylpiperidine
CID 105118250
4-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-2,6-dimethylthiomorpholine
CID 105118383
N-[[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]methyl]ethanamine
CID 114414026

Frequently Asked Questions

What is the IUPAC name of [3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4,5-difluorophenyl]methanamine?
The IUPAC name of [3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4,5-difluorophenyl]methanamine (CID 105123683) is [3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4,5-difluorophenyl]methanamine.
What is the SMILES notation for [3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4,5-difluorophenyl]methanamine?
The canonical SMILES for [3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4,5-difluorophenyl]methanamine is NCc1cc(F)c(F)c(S(=O)(=O)N2CC=CCC2)c1.
What is the InChIKey of [3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4,5-difluorophenyl]methanamine?
The InChIKey is VZOZPDHRKQFTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O2S/c13-10-6-9(8-15)7-11(12(10)14)19(17,18)16-4-2-1-3-5-16/h1-2,6-7H,3-5,8,15H2.
What are the key properties of [3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4,5-difluorophenyl]methanamine?
[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4,5-difluorophenyl]methanamine has a molecular weight of 288.32 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4,5-difluorophenyl]methanamine is sourced from PubChem (CID 105123683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).