1-[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]-N-methylmethanamine

C14H20N2O2S — CID 114413890

IUPAC1-[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]-N-methylmethanamine
SMILESCNCc1ccc(C)c(S(=O)(=O)N2CC=CCC2)c1
InChIInChI=1S/C14H20N2O2S/c1-12-6-7-13(11-15-2)10-14(12)19(17,18)16-8-4-3-5-9-16/h3-4,6-7,10,15H,5,8-9,11H2,1-2H3
InChIKeyNROOFIPTDLNZLN-UHFFFAOYSA-N
MW280.39 g/mol
LogP1.67
Rot. Bonds4

About 1-[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]-N-methylmethanamine

1-[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]-N-methylmethanamine (PubChem CID 114413890) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 1-[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]-N-methylmethanamine
PubChem CID114413890
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name1-[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]-N-methylmethanamine
SMILESCNCc1ccc(C)c(S(=O)(=O)N2CC=CCC2)c1
InChIInChI=1S/C14H20N2O2S/c1-12-6-7-13(11-15-2)10-14(12)19(17,18)16-8-4-3-5-9-16/h3-4,6-7,10,15H,5,8-9,11H2,1-2H3
InChIKeyNROOFIPTDLNZLN-UHFFFAOYSA-N
XLogP1.67
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.67
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-[[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]methyl]ethanamine
CID 114414026
N-[[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]methyl]cyclopropanamine
CID 114413951
N-[[4-chloro-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]ethanamine
CID 114414130
N-[[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methoxyphenyl]methyl]ethanamine
CID 114414047
1-[5-bromo-4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)thiophen-2-yl]-N-methylmethanamine
CID 114413955
N-[[4-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]cyclopropanamine
CID 114414008
1-[4-fluoro-3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine
CID 106317194
N-[[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-3-fluorophenyl]methyl]propan-2-amine
CID 114414036
1-[5-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-fluorophenyl]-N-methylmethanamine
CID 114413990
1-[2-chloro-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]-N-methylmethanamine
CID 114414018
[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4,5-difluorophenyl]methanamine
CID 105123683
N-[[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]propan-2-amine
CID 114411261

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]-N-methylmethanamine (CID 114413890) is 1-[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]-N-methylmethanamine is CNCc1ccc(C)c(S(=O)(=O)N2CC=CCC2)c1.
What is the InChIKey of 1-[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]-N-methylmethanamine?
The InChIKey is NROOFIPTDLNZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-12-6-7-13(11-15-2)10-14(12)19(17,18)16-8-4-3-5-9-16/h3-4,6-7,10,15H,5,8-9,11H2,1-2H3.
What are the key properties of 1-[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]-N-methylmethanamine?
1-[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]-N-methylmethanamine has a molecular weight of 280.39 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]-N-methylmethanamine is sourced from PubChem (CID 114413890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).