N-[1-(aminomethyl)-2-methylsulfonylcyclopentyl]-3-bromo-4-fluoroaniline

C13H18BrFN2O2S — CID 104776392

IUPACN-[1-(aminomethyl)-2-methylsulfonylcyclopentyl]-3-bromo-4-fluoroaniline
SMILESCS(=O)(=O)C1CCCC1(CN)Nc1ccc(F)c(Br)c1
InChIInChI=1S/C13H18BrFN2O2S/c1-20(18,19)12-3-2-6-13(12,8-16)17-9-4-5-11(15)10(14)7-9/h4-5,7,12,17H,2-3,6,8,16H2,1H3
InChIKeyRIKUKAZGLNLGDQ-UHFFFAOYSA-N
MW365.27 g/mol
LogP2.29
Rot. Bonds4

About N-[1-(aminomethyl)-2-methylsulfonylcyclopentyl]-3-bromo-4-fluoroaniline

N-[1-(aminomethyl)-2-methylsulfonylcyclopentyl]-3-bromo-4-fluoroaniline (PubChem CID 104776392) has the molecular formula C13H18BrFN2O2S and a molecular weight of 365.27 g/mol. Its IUPAC name is N-[1-(aminomethyl)-2-methylsulfonylcyclopentyl]-3-bromo-4-fluoroaniline.

Molecular Properties

Compound NameN-[1-(aminomethyl)-2-methylsulfonylcyclopentyl]-3-bromo-4-fluoroaniline
PubChem CID104776392
Molecular FormulaC13H18BrFN2O2S
Molecular Weight365.27 g/mol
Exact Mass364.03
IUPAC NameN-[1-(aminomethyl)-2-methylsulfonylcyclopentyl]-3-bromo-4-fluoroaniline
SMILESCS(=O)(=O)C1CCCC1(CN)Nc1ccc(F)c(Br)c1
InChIInChI=1S/C13H18BrFN2O2S/c1-20(18,19)12-3-2-6-13(12,8-16)17-9-4-5-11(15)10(14)7-9/h4-5,7,12,17H,2-3,6,8,16H2,1H3
InChIKeyRIKUKAZGLNLGDQ-UHFFFAOYSA-N
XLogP2.29
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[1-(aminomethyl)-2-methylsulfonylcyclopentyl]-3-bromo-4-fluoroaniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(aminomethyl)-2-methylsulfonylcyclopentyl]-3-bromo-4-fluoroaniline?
The IUPAC name of N-[1-(aminomethyl)-2-methylsulfonylcyclopentyl]-3-bromo-4-fluoroaniline (CID 104776392) is N-[1-(aminomethyl)-2-methylsulfonylcyclopentyl]-3-bromo-4-fluoroaniline.
What is the SMILES notation for N-[1-(aminomethyl)-2-methylsulfonylcyclopentyl]-3-bromo-4-fluoroaniline?
The canonical SMILES for N-[1-(aminomethyl)-2-methylsulfonylcyclopentyl]-3-bromo-4-fluoroaniline is CS(=O)(=O)C1CCCC1(CN)Nc1ccc(F)c(Br)c1.
What is the InChIKey of N-[1-(aminomethyl)-2-methylsulfonylcyclopentyl]-3-bromo-4-fluoroaniline?
The InChIKey is RIKUKAZGLNLGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O2S/c1-20(18,19)12-3-2-6-13(12,8-16)17-9-4-5-11(15)10(14)7-9/h4-5,7,12,17H,2-3,6,8,16H2,1H3.
What are the key properties of N-[1-(aminomethyl)-2-methylsulfonylcyclopentyl]-3-bromo-4-fluoroaniline?
N-[1-(aminomethyl)-2-methylsulfonylcyclopentyl]-3-bromo-4-fluoroaniline has a molecular weight of 365.27 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(aminomethyl)-2-methylsulfonylcyclopentyl]-3-bromo-4-fluoroaniline is sourced from PubChem (CID 104776392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).