1-[5-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-fluorophenyl]-N-methylmethanamine

C13H16BrFN2O2S — CID 114413990

IUPAC1-[5-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-fluorophenyl]-N-methylmethanamine
SMILESCNCc1cc(Br)cc(S(=O)(=O)N2CC=CCC2)c1F
InChIInChI=1S/C13H16BrFN2O2S/c1-16-9-10-7-11(14)8-12(13(10)15)20(18,19)17-5-3-2-4-6-17/h2-3,7-8,16H,4-6,9H2,1H3
InChIKeyIIUTVHBMJCXZQY-UHFFFAOYSA-N
MW363.25 g/mol
LogP2.26
Rot. Bonds4

About 1-[5-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-fluorophenyl]-N-methylmethanamine

1-[5-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-fluorophenyl]-N-methylmethanamine (PubChem CID 114413990) has the molecular formula C13H16BrFN2O2S and a molecular weight of 363.25 g/mol. Its IUPAC name is 1-[5-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-fluorophenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-fluorophenyl]-N-methylmethanamine
PubChem CID114413990
Molecular FormulaC13H16BrFN2O2S
Molecular Weight363.25 g/mol
Exact Mass362.01
IUPAC Name1-[5-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-fluorophenyl]-N-methylmethanamine
SMILESCNCc1cc(Br)cc(S(=O)(=O)N2CC=CCC2)c1F
InChIInChI=1S/C13H16BrFN2O2S/c1-16-9-10-7-11(14)8-12(13(10)15)20(18,19)17-5-3-2-4-6-17/h2-3,7-8,16H,4-6,9H2,1H3
InChIKeyIIUTVHBMJCXZQY-UHFFFAOYSA-N
XLogP2.26
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[5-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-fluorophenyl]-N-methylmethanamine with MolForge

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

Launch Full Analysis

Related Compounds

1-[5-bromo-4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)thiophen-2-yl]-N-methylmethanamine
CID 114413955
[5-chloro-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-fluorophenyl]methanol
CID 114413737
1-[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]-N-methylmethanamine
CID 114413890
[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4,5-difluorophenyl]methanamine
CID 105123683
1-[2-chloro-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]-N-methylmethanamine
CID 114414018
5-bromo-N-[2-(dimethylamino)ethyl]-2-fluoro-3-(methylaminomethyl)benzenesulfonamide
CID 106032600
[5-bromo-2-fluoro-3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanol
CID 106317050
N-[[5-bromo-4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)furan-2-yl]methyl]ethanamine
CID 114414123
5-bromo-2-fluoro-3-(methylaminomethyl)-N-pentylbenzenesulfonamide
CID 106058320
5-bromo-2-fluoro-3-(methylaminomethyl)-N-(2-methylpentan-3-yl)benzenesulfonamide
CID 106018935
1-[5-bromo-3-(chloromethyl)-2-fluorophenyl]sulfonyl-3-methoxypiperidine
CID 102969073
5-bromo-N-(1-cyclopropylpropan-2-yl)-2-fluoro-3-(methylaminomethyl)benzenesulfonamide
CID 106065829

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-fluorophenyl]-N-methylmethanamine?
The IUPAC name of 1-[5-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-fluorophenyl]-N-methylmethanamine (CID 114413990) is 1-[5-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-fluorophenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-fluorophenyl]-N-methylmethanamine?
The canonical SMILES for 1-[5-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-fluorophenyl]-N-methylmethanamine is CNCc1cc(Br)cc(S(=O)(=O)N2CC=CCC2)c1F.
What is the InChIKey of 1-[5-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-fluorophenyl]-N-methylmethanamine?
The InChIKey is IIUTVHBMJCXZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O2S/c1-16-9-10-7-11(14)8-12(13(10)15)20(18,19)17-5-3-2-4-6-17/h2-3,7-8,16H,4-6,9H2,1H3.
What are the key properties of 1-[5-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-fluorophenyl]-N-methylmethanamine?
1-[5-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-fluorophenyl]-N-methylmethanamine has a molecular weight of 363.25 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-fluorophenyl]-N-methylmethanamine is sourced from PubChem (CID 114413990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).