(3S)-1-(2-bromo-4-fluorophenyl)sulfonyl-N-methylpiperidin-3-amine

C12H16BrFN2O2S — CID 94475946

IUPAC(3S)-1-(2-bromo-4-fluorophenyl)sulfonyl-N-methylpiperidin-3-amine
SMILESCN[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2Br)C1
InChIInChI=1S/C12H16BrFN2O2S/c1-15-10-3-2-6-16(8-10)19(17,18)12-5-4-9(14)7-11(12)13/h4-5,7,10,15H,2-3,6,8H2,1H3/t10-/m0/s1
InChIKeyJWFUGAMKFKDINO-JTQLQIEISA-N
MW351.24 g/mol
LogP1.96
Rot. Bonds3

About (3S)-1-(2-bromo-4-fluorophenyl)sulfonyl-N-methylpiperidin-3-amine

(3S)-1-(2-bromo-4-fluorophenyl)sulfonyl-N-methylpiperidin-3-amine (PubChem CID 94475946) has the molecular formula C12H16BrFN2O2S and a molecular weight of 351.24 g/mol. Its IUPAC name is (3S)-1-(2-bromo-4-fluorophenyl)sulfonyl-N-methylpiperidin-3-amine.

Molecular Properties

Compound Name(3S)-1-(2-bromo-4-fluorophenyl)sulfonyl-N-methylpiperidin-3-amine
PubChem CID94475946
Molecular FormulaC12H16BrFN2O2S
Molecular Weight351.24 g/mol
Exact Mass350.01
IUPAC Name(3S)-1-(2-bromo-4-fluorophenyl)sulfonyl-N-methylpiperidin-3-amine
SMILESCN[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2Br)C1
InChIInChI=1S/C12H16BrFN2O2S/c1-15-10-3-2-6-16(8-10)19(17,18)12-5-4-9(14)7-11(12)13/h4-5,7,10,15H,2-3,6,8H2,1H3/t10-/m0/s1
InChIKeyJWFUGAMKFKDINO-JTQLQIEISA-N
XLogP1.96
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-1-(2-bromo-4-fluorophenyl)sulfonyl-N-methylpiperidin-3-amine 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

(3R)-1-(2-bromo-4-fluorophenyl)sulfonyl-3-methylpiperidine
CID 93302829
1-(2-bromo-4-methoxyphenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120715241
1-(2-bromo-4-fluorophenyl)sulfonyl-3-(trifluoromethyl)piperidine
CID 61060723
1-(2-bromo-4-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120714497
1-(2,4-dibromophenyl)sulfonyl-N-methylpyrrolidin-3-amine
CID 115300248
N-methyl-1-(2,3,4-trifluorophenyl)sulfonylpiperidin-3-amine
CID 62534665
methyl 4-fluoro-2-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 120714588
1-(4-bromo-3-fluorophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120715271
1-(2-bromo-4-fluorophenyl)sulfonylpyrrolidin-3-amine
CID 55030126
1-(2-bromo-4-fluorophenyl)sulfonyl-3-propylpyrrolidine
CID 112695935
1-(2-bromo-4-fluorophenyl)sulfonyl-3-propan-2-ylpyrrolidine
CID 113254437
1-(2-fluoro-5-methylphenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62535415

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-bromo-4-fluorophenyl)sulfonyl-N-methylpiperidin-3-amine?
The IUPAC name of (3S)-1-(2-bromo-4-fluorophenyl)sulfonyl-N-methylpiperidin-3-amine (CID 94475946) is (3S)-1-(2-bromo-4-fluorophenyl)sulfonyl-N-methylpiperidin-3-amine.
What is the SMILES notation for (3S)-1-(2-bromo-4-fluorophenyl)sulfonyl-N-methylpiperidin-3-amine?
The canonical SMILES for (3S)-1-(2-bromo-4-fluorophenyl)sulfonyl-N-methylpiperidin-3-amine is CN[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2Br)C1.
What is the InChIKey of (3S)-1-(2-bromo-4-fluorophenyl)sulfonyl-N-methylpiperidin-3-amine?
The InChIKey is JWFUGAMKFKDINO-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16BrFN2O2S/c1-15-10-3-2-6-16(8-10)19(17,18)12-5-4-9(14)7-11(12)13/h4-5,7,10,15H,2-3,6,8H2,1H3/t10-/m0/s1.
What are the key properties of (3S)-1-(2-bromo-4-fluorophenyl)sulfonyl-N-methylpiperidin-3-amine?
(3S)-1-(2-bromo-4-fluorophenyl)sulfonyl-N-methylpiperidin-3-amine has a molecular weight of 351.24 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-bromo-4-fluorophenyl)sulfonyl-N-methylpiperidin-3-amine is sourced from PubChem (CID 94475946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).