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

C14H18F2N2O2S — CID 114414393

IUPAC1-[2,6-difluoro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine
SMILESCNCc1c(F)ccc(S(=O)(=O)N2CC=C(C)CC2)c1F
InChIInChI=1S/C14H18F2N2O2S/c1-10-5-7-18(8-6-10)21(19,20)13-4-3-12(15)11(9-17-2)14(13)16/h3-5,17H,6-9H2,1-2H3
InChIKeyLOPVIRKKCRKJDL-UHFFFAOYSA-N
MW316.37 g/mol
LogP2.02
Rot. Bonds4

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

1-[2,6-difluoro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine (PubChem CID 114414393) has the molecular formula C14H18F2N2O2S and a molecular weight of 316.37 g/mol. Its IUPAC name is 1-[2,6-difluoro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2,6-difluoro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine
PubChem CID114414393
Molecular FormulaC14H18F2N2O2S
Molecular Weight316.37 g/mol
Exact Mass316.11
IUPAC Name1-[2,6-difluoro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine
SMILESCNCc1c(F)ccc(S(=O)(=O)N2CC=C(C)CC2)c1F
InChIInChI=1S/C14H18F2N2O2S/c1-10-5-7-18(8-6-10)21(19,20)13-4-3-12(15)11(9-17-2)14(13)16/h3-5,17H,6-9H2,1-2H3
InChIKeyLOPVIRKKCRKJDL-UHFFFAOYSA-N
XLogP2.02
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 52.02
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-[[4-fluoro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]ethanamine
CID 114414190
3,4-difluoro-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline
CID 114407733
1-[1-ethyl-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrol-2-yl]-N-methylmethanamine
CID 114414207
N-[[3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophen-2-yl]methyl]cyclopropanamine
CID 114414192
1-(4-bromophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine
CID 115767029
1-[4-fluoro-3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine
CID 106317194
2,4-difluoro-N-methyl-3-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115988559
1-(3-fluoro-4-nitrophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine
CID 114408746
[5-bromo-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]furan-2-yl]methanol
CID 114413836
4-chloro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzonitrile
CID 104919352
2,4-difluoro-N-(1-methoxy-2-methylpropan-2-yl)-3-(methylaminomethyl)benzenesulfonamide
CID 106080571
1-[3-(chloromethyl)-2,4-difluorophenyl]sulfonyl-3,4-dimethylpyrrolidine
CID 79184739

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-difluoro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[2,6-difluoro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine (CID 114414393) is 1-[2,6-difluoro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[2,6-difluoro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[2,6-difluoro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine is CNCc1c(F)ccc(S(=O)(=O)N2CC=C(C)CC2)c1F.
What is the InChIKey of 1-[2,6-difluoro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine?
The InChIKey is LOPVIRKKCRKJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O2S/c1-10-5-7-18(8-6-10)21(19,20)13-4-3-12(15)11(9-17-2)14(13)16/h3-5,17H,6-9H2,1-2H3.
What are the key properties of 1-[2,6-difluoro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine?
1-[2,6-difluoro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine has a molecular weight of 316.37 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-difluoro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine is sourced from PubChem (CID 114414393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).