1-[4-fluoro-3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine

C14H19FN2O2S — CID 106317194

IUPAC1-[4-fluoro-3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine
SMILESCNCc1ccc(F)c(S(=O)(=O)N2CCC=C(C)C2)c1
InChIInChI=1S/C14H19FN2O2S/c1-11-4-3-7-17(10-11)20(18,19)14-8-12(9-16-2)5-6-13(14)15/h4-6,8,16H,3,7,9-10H2,1-2H3
InChIKeyGEBDEXLPENGGOE-UHFFFAOYSA-N
MW298.38 g/mol
LogP1.89
Rot. Bonds4

About 1-[4-fluoro-3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine

1-[4-fluoro-3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine (PubChem CID 106317194) has the molecular formula C14H19FN2O2S and a molecular weight of 298.38 g/mol. Its IUPAC name is 1-[4-fluoro-3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-fluoro-3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine
PubChem CID106317194
Molecular FormulaC14H19FN2O2S
Molecular Weight298.38 g/mol
Exact Mass298.12
IUPAC Name1-[4-fluoro-3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine
SMILESCNCc1ccc(F)c(S(=O)(=O)N2CCC=C(C)C2)c1
InChIInChI=1S/C14H19FN2O2S/c1-11-4-3-7-17(10-11)20(18,19)14-8-12(9-16-2)5-6-13(14)15/h4-6,8,16H,3,7,9-10H2,1-2H3
InChIKeyGEBDEXLPENGGOE-UHFFFAOYSA-N
XLogP1.89
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.89
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

N-methyl-1-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine
CID 106315326
1-(2-fluoro-5-methylsulfonylphenyl)sulfonyl-5-methyl-3,6-dihydro-2H-pyridine
CID 106313643
[3,4-difluoro-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine
CID 106317273
1-[2-fluoro-3-methyl-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine
CID 106317115
1-[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]-N-methylmethanamine
CID 114413890
1-[2-chloro-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine
CID 106317216
N-[[4-fluoro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]ethanamine
CID 114414190
1-[4-(4-ethylpiperazin-1-yl)sulfonyl-3-fluorophenyl]-N-methylmethanamine
CID 79178993
[4-methoxy-3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine
CID 106317332
1-(2-bromo-4-fluorophenyl)sulfonyl-5-methyl-3,6-dihydro-2H-pyridine
CID 114172671
[4-fluoro-2-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanol
CID 106317053
1-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)-N-methylmethanamine
CID 79187601

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-fluoro-3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine (CID 106317194) is 1-[4-fluoro-3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-fluoro-3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-fluoro-3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine is CNCc1ccc(F)c(S(=O)(=O)N2CCC=C(C)C2)c1.
What is the InChIKey of 1-[4-fluoro-3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine?
The InChIKey is GEBDEXLPENGGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O2S/c1-11-4-3-7-17(10-11)20(18,19)14-8-12(9-16-2)5-6-13(14)15/h4-6,8,16H,3,7,9-10H2,1-2H3.
What are the key properties of 1-[4-fluoro-3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine?
1-[4-fluoro-3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine has a molecular weight of 298.38 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine is sourced from PubChem (CID 106317194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).