5-bromo-2-methyl-N-(2-methylsulfonylcyclopentyl)aniline

C13H18BrNO2S — CID 65044140

IUPAC5-bromo-2-methyl-N-(2-methylsulfonylcyclopentyl)aniline
SMILESCc1ccc(Br)cc1NC1CCCC1S(C)(=O)=O
InChIInChI=1S/C13H18BrNO2S/c1-9-6-7-10(14)8-12(9)15-11-4-3-5-13(11)18(2,16)17/h6-8,11,13,15H,3-5H2,1-2H3
InChIKeyNZIULZCXHCFBBF-UHFFFAOYSA-N
MW332.26 g/mol
LogP3.14
Rot. Bonds3

About 5-bromo-2-methyl-N-(2-methylsulfonylcyclopentyl)aniline

5-bromo-2-methyl-N-(2-methylsulfonylcyclopentyl)aniline (PubChem CID 65044140) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is 5-bromo-2-methyl-N-(2-methylsulfonylcyclopentyl)aniline.

Molecular Properties

Compound Name5-bromo-2-methyl-N-(2-methylsulfonylcyclopentyl)aniline
PubChem CID65044140
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Name5-bromo-2-methyl-N-(2-methylsulfonylcyclopentyl)aniline
SMILESCc1ccc(Br)cc1NC1CCCC1S(C)(=O)=O
InChIInChI=1S/C13H18BrNO2S/c1-9-6-7-10(14)8-12(9)15-11-4-3-5-13(11)18(2,16)17/h6-8,11,13,15H,3-5H2,1-2H3
InChIKeyNZIULZCXHCFBBF-UHFFFAOYSA-N
XLogP3.14
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-N-(2-methylsulfonylcyclopentyl)aniline?
The IUPAC name of 5-bromo-2-methyl-N-(2-methylsulfonylcyclopentyl)aniline (CID 65044140) is 5-bromo-2-methyl-N-(2-methylsulfonylcyclopentyl)aniline.
What is the SMILES notation for 5-bromo-2-methyl-N-(2-methylsulfonylcyclopentyl)aniline?
The canonical SMILES for 5-bromo-2-methyl-N-(2-methylsulfonylcyclopentyl)aniline is Cc1ccc(Br)cc1NC1CCCC1S(C)(=O)=O.
What is the InChIKey of 5-bromo-2-methyl-N-(2-methylsulfonylcyclopentyl)aniline?
The InChIKey is NZIULZCXHCFBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-9-6-7-10(14)8-12(9)15-11-4-3-5-13(11)18(2,16)17/h6-8,11,13,15H,3-5H2,1-2H3.
What are the key properties of 5-bromo-2-methyl-N-(2-methylsulfonylcyclopentyl)aniline?
5-bromo-2-methyl-N-(2-methylsulfonylcyclopentyl)aniline has a molecular weight of 332.26 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-N-(2-methylsulfonylcyclopentyl)aniline is sourced from PubChem (CID 65044140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).