5-bromo-2-(methylsulfonylmethyl)aniline

C8H10BrNO2S — CID 58656521

IUPAC5-bromo-2-(methylsulfonylmethyl)aniline
SMILESCS(=O)(=O)Cc1ccc(Br)cc1N
InChIInChI=1S/C8H10BrNO2S/c1-13(11,12)5-6-2-3-7(9)4-8(6)10/h2-4H,5,10H2,1H3
InChIKeyFRMZRIOIQLDWAU-UHFFFAOYSA-N
MW264.14 g/mol
LogP1.58
Rot. Bonds2

About 5-bromo-2-(methylsulfonylmethyl)aniline

5-bromo-2-(methylsulfonylmethyl)aniline (PubChem CID 58656521) has the molecular formula C8H10BrNO2S and a molecular weight of 264.14 g/mol. Its IUPAC name is 5-bromo-2-(methylsulfonylmethyl)aniline.

Molecular Properties

Compound Name5-bromo-2-(methylsulfonylmethyl)aniline
PubChem CID58656521
Molecular FormulaC8H10BrNO2S
Molecular Weight264.14 g/mol
Exact Mass262.96
IUPAC Name5-bromo-2-(methylsulfonylmethyl)aniline
SMILESCS(=O)(=O)Cc1ccc(Br)cc1N
InChIInChI=1S/C8H10BrNO2S/c1-13(11,12)5-6-2-3-7(9)4-8(6)10/h2-4H,5,10H2,1H3
InChIKeyFRMZRIOIQLDWAU-UHFFFAOYSA-N
XLogP1.58
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.14
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[5-bromo-2-(methylsulfonylmethyl)phenyl]methanamine
CID 130559975
5-bromo-2-(methylsulfonylmethyl)phenol
CID 117219435
5-bromo-2-(methylsulfonylmethyl)benzonitrile
CID 130559972
4-bromo-1-(methylsulfonylmethyl)-2-(trifluoromethyl)benzene
CID 117219409
5-bromo-2-(cyclopentylsulfonylmethyl)aniline
CID 114382140
tert-butyl 2-[(2-amino-4-bromophenyl)methylsulfonyl]acetate
CID 114382146
5-bromo-2-[(3-chlorophenyl)sulfonylmethyl]aniline
CID 114382135
5-bromo-2-[(3-methylcyclohexyl)sulfonylmethyl]aniline
CID 114382136
5-bromo-2-methylsulfonylaniline;ethane
CID 145185380
(2,4-dibromophenyl)methanesulfonamide
CID 107944156
2-[(2-amino-4-bromophenyl)methyl-methylamino]ethanol
CID 114380401
4-bromo-1-ethyl-2-methylsulfonylbenzene
CID 123635045

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(methylsulfonylmethyl)aniline?
The IUPAC name of 5-bromo-2-(methylsulfonylmethyl)aniline (CID 58656521) is 5-bromo-2-(methylsulfonylmethyl)aniline.
What is the SMILES notation for 5-bromo-2-(methylsulfonylmethyl)aniline?
The canonical SMILES for 5-bromo-2-(methylsulfonylmethyl)aniline is CS(=O)(=O)Cc1ccc(Br)cc1N.
What is the InChIKey of 5-bromo-2-(methylsulfonylmethyl)aniline?
The InChIKey is FRMZRIOIQLDWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNO2S/c1-13(11,12)5-6-2-3-7(9)4-8(6)10/h2-4H,5,10H2,1H3.
What are the key properties of 5-bromo-2-(methylsulfonylmethyl)aniline?
5-bromo-2-(methylsulfonylmethyl)aniline has a molecular weight of 264.14 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(methylsulfonylmethyl)aniline is sourced from PubChem (CID 58656521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).