2-bromo-4-fluoro-5-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline

C13H16BrFN2O3S — CID 114407877

IUPAC2-bromo-4-fluoro-5-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline
SMILESCOCC1=CCN(S(=O)(=O)c2cc(N)c(Br)cc2F)CC1
InChIInChI=1S/C13H16BrFN2O3S/c1-20-8-9-2-4-17(5-3-9)21(18,19)13-7-12(16)10(14)6-11(13)15/h2,6-7H,3-5,8,16H2,1H3
InChIKeyKFWUNPSWLPPAGE-UHFFFAOYSA-N
MW379.25 g/mol
LogP2.14
Rot. Bonds4

About 2-bromo-4-fluoro-5-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline

2-bromo-4-fluoro-5-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline (PubChem CID 114407877) has the molecular formula C13H16BrFN2O3S and a molecular weight of 379.25 g/mol. Its IUPAC name is 2-bromo-4-fluoro-5-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline.

Molecular Properties

Compound Name2-bromo-4-fluoro-5-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline
PubChem CID114407877
Molecular FormulaC13H16BrFN2O3S
Molecular Weight379.25 g/mol
Exact Mass378.00
IUPAC Name2-bromo-4-fluoro-5-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline
SMILESCOCC1=CCN(S(=O)(=O)c2cc(N)c(Br)cc2F)CC1
InChIInChI=1S/C13H16BrFN2O3S/c1-20-8-9-2-4-17(5-3-9)21(18,19)13-7-12(16)10(14)6-11(13)15/h2,6-7H,3-5,8,16H2,1H3
InChIKeyKFWUNPSWLPPAGE-UHFFFAOYSA-N
XLogP2.14
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-bromo-4-fluoro-5-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline 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

5-amino-3-bromo-2-fluoro-N-(3-methoxypropyl)-N-methylbenzenesulfonamide
CID 65517943
3-Bromo-4-fluoro-5-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline
CID 65518953
4-Bromo-2-fluoro-5-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline
CID 65651217
1-(5-Amino-4-bromo-2-fluorophenyl)sulfonyl-4-methylpiperidin-3-ol
CID 102955140
2-Bromo-4-fluoro-5-(3-methoxy-4-methylpiperidin-1-yl)sulfonylaniline
CID 102955233
2-Bromo-4-fluoro-5-(3-methoxypiperidin-1-yl)sulfonylaniline
CID 102955323
5-amino-4-bromo-N-[3-(dimethylamino)propyl]-N-ethyl-2-fluorobenzenesulfonamide
CID 102990980
5-amino-4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-2-fluorobenzenesulfonamide
CID 103187460
5-amino-4-bromo-2-fluoro-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide
CID 103338419
2-bromo-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-fluoroaniline
CID 104957685
2-bromo-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-4-fluoroaniline
CID 104966938
5-amino-4-bromo-2-fluoro-N-[3-(2-methylpropoxy)propyl]benzenesulfonamide
CID 105675130

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-5-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline?
The IUPAC name of 2-bromo-4-fluoro-5-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline (CID 114407877) is 2-bromo-4-fluoro-5-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline.
What is the SMILES notation for 2-bromo-4-fluoro-5-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline?
The canonical SMILES for 2-bromo-4-fluoro-5-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline is COCC1=CCN(S(=O)(=O)c2cc(N)c(Br)cc2F)CC1.
What is the InChIKey of 2-bromo-4-fluoro-5-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline?
The InChIKey is KFWUNPSWLPPAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O3S/c1-20-8-9-2-4-17(5-3-9)21(18,19)13-7-12(16)10(14)6-11(13)15/h2,6-7H,3-5,8,16H2,1H3.
What are the key properties of 2-bromo-4-fluoro-5-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline?
2-bromo-4-fluoro-5-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline has a molecular weight of 379.25 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-5-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline is sourced from PubChem (CID 114407877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).