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

C13H18BrNO2S — CID 82761934

IUPAC2-bromo-5-methyl-N-(2-methylsulfonylcyclopentyl)aniline
SMILESCc1ccc(Br)c(NC2CCCC2S(C)(=O)=O)c1
InChIInChI=1S/C13H18BrNO2S/c1-9-6-7-10(14)12(8-9)15-11-4-3-5-13(11)18(2,16)17/h6-8,11,13,15H,3-5H2,1-2H3
InChIKeyVATSTRFLCDSEHV-UHFFFAOYSA-N
MW332.26 g/mol
LogP3.14
Rot. Bonds3

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

2-bromo-5-methyl-N-(2-methylsulfonylcyclopentyl)aniline (PubChem CID 82761934) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is 2-bromo-5-methyl-N-(2-methylsulfonylcyclopentyl)aniline.

Molecular Properties

Compound Name2-bromo-5-methyl-N-(2-methylsulfonylcyclopentyl)aniline
PubChem CID82761934
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Name2-bromo-5-methyl-N-(2-methylsulfonylcyclopentyl)aniline
SMILESCc1ccc(Br)c(NC2CCCC2S(C)(=O)=O)c1
InChIInChI=1S/C13H18BrNO2S/c1-9-6-7-10(14)12(8-9)15-11-4-3-5-13(11)18(2,16)17/h6-8,11,13,15H,3-5H2,1-2H3
InChIKeyVATSTRFLCDSEHV-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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Related Compounds

5-bromo-2-methyl-N-(2-methylsulfonylcyclopentyl)aniline
CID 65044140
2-bromo-3-chloro-N-(2-methylsulfonylcyclopentyl)aniline
CID 103478396
(2S,3S)-N-(2-bromo-5-methylphenyl)-2-methyloxolan-3-amine
CID 97358686
2-methyl-N-(2-methylsulfonylcyclopentyl)pyridin-3-amine
CID 79041776
2,6-dimethyl-3-[(2-methylsulfonylcyclopentyl)amino]phenol
CID 65043853
2-chloro-4-iodo-N-(2-methylsulfonylcyclopentyl)aniline
CID 65044044
N-(2-methylsulfonylcyclopentyl)naphthalen-1-amine
CID 65046366
methyl 3-methyl-4-[(2-methylsulfonylcyclopentyl)amino]benzoate
CID 65044287
2-methyl-5-[(2-methylsulfonylcyclopentyl)amino]phenol
CID 107700094
2-methyl-N-(2-methylsulfonylcyclopentyl)-3-nitroaniline
CID 65043985
2-fluoro-N-(2-methylsulfonylcyclopentyl)-5-nitroaniline
CID 65043888
2-chloro-N-(2-methylsulfonylcyclopentyl)-4-nitroaniline
CID 65043875

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methyl-N-(2-methylsulfonylcyclopentyl)aniline?
The IUPAC name of 2-bromo-5-methyl-N-(2-methylsulfonylcyclopentyl)aniline (CID 82761934) is 2-bromo-5-methyl-N-(2-methylsulfonylcyclopentyl)aniline.
What is the SMILES notation for 2-bromo-5-methyl-N-(2-methylsulfonylcyclopentyl)aniline?
The canonical SMILES for 2-bromo-5-methyl-N-(2-methylsulfonylcyclopentyl)aniline is Cc1ccc(Br)c(NC2CCCC2S(C)(=O)=O)c1.
What is the InChIKey of 2-bromo-5-methyl-N-(2-methylsulfonylcyclopentyl)aniline?
The InChIKey is VATSTRFLCDSEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-9-6-7-10(14)12(8-9)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 2-bromo-5-methyl-N-(2-methylsulfonylcyclopentyl)aniline?
2-bromo-5-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 2-bromo-5-methyl-N-(2-methylsulfonylcyclopentyl)aniline is sourced from PubChem (CID 82761934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).