[5-bromo-2-(methylsulfonylmethyl)phenyl]methanamine

C9H12BrNO2S — CID 130559975

IUPAC[5-bromo-2-(methylsulfonylmethyl)phenyl]methanamine
SMILESCS(=O)(=O)Cc1ccc(Br)cc1CN
InChIInChI=1S/C9H12BrNO2S/c1-14(12,13)6-7-2-3-9(10)4-8(7)5-11/h2-4H,5-6,11H2,1H3
InChIKeyHSJHCMMJQVCKMF-UHFFFAOYSA-N
MW278.17 g/mol
LogP1.45
Rot. Bonds3

About [5-bromo-2-(methylsulfonylmethyl)phenyl]methanamine

[5-bromo-2-(methylsulfonylmethyl)phenyl]methanamine (PubChem CID 130559975) has the molecular formula C9H12BrNO2S and a molecular weight of 278.17 g/mol. Its IUPAC name is [5-bromo-2-(methylsulfonylmethyl)phenyl]methanamine.

Molecular Properties

Compound Name[5-bromo-2-(methylsulfonylmethyl)phenyl]methanamine
PubChem CID130559975
Molecular FormulaC9H12BrNO2S
Molecular Weight278.17 g/mol
Exact Mass276.98
IUPAC Name[5-bromo-2-(methylsulfonylmethyl)phenyl]methanamine
SMILESCS(=O)(=O)Cc1ccc(Br)cc1CN
InChIInChI=1S/C9H12BrNO2S/c1-14(12,13)6-7-2-3-9(10)4-8(7)5-11/h2-4H,5-6,11H2,1H3
InChIKeyHSJHCMMJQVCKMF-UHFFFAOYSA-N
XLogP1.45
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.17
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-(methylsulfonylmethyl)aniline
CID 58656521
5-bromo-2-(methylsulfonylmethyl)phenol
CID 117219435
[2-(methylsulfonylmethyl)phenyl]methanamine
CID 64697035
5-bromo-2-(methylsulfonylmethyl)benzonitrile
CID 130559972
(4-bromo-2-ethylphenyl)methanamine;ethane
CID 143720701
4-bromo-1-(methylsulfonylmethyl)-2-(trifluoromethyl)benzene
CID 117219409
(5-bromo-2-methylphenyl)methanamine;hydrochloride
CID 75481848
[3-fluoro-4-(methylsulfonylmethyl)phenyl]methanamine
CID 64696823
(4-bromo-2-methylphenyl)methanamine;methanol
CID 142518771
(2,4-dibromophenyl)methanesulfonamide
CID 107944156
[2-methoxy-4-(methylsulfonylmethyl)phenyl]methanamine
CID 106794463
(6-bromo-1-methylnaphthalen-2-yl)methanamine
CID 115057582

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-(methylsulfonylmethyl)phenyl]methanamine?
The IUPAC name of [5-bromo-2-(methylsulfonylmethyl)phenyl]methanamine (CID 130559975) is [5-bromo-2-(methylsulfonylmethyl)phenyl]methanamine.
What is the SMILES notation for [5-bromo-2-(methylsulfonylmethyl)phenyl]methanamine?
The canonical SMILES for [5-bromo-2-(methylsulfonylmethyl)phenyl]methanamine is CS(=O)(=O)Cc1ccc(Br)cc1CN.
What is the InChIKey of [5-bromo-2-(methylsulfonylmethyl)phenyl]methanamine?
The InChIKey is HSJHCMMJQVCKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2S/c1-14(12,13)6-7-2-3-9(10)4-8(7)5-11/h2-4H,5-6,11H2,1H3.
What are the key properties of [5-bromo-2-(methylsulfonylmethyl)phenyl]methanamine?
[5-bromo-2-(methylsulfonylmethyl)phenyl]methanamine has a molecular weight of 278.17 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-(methylsulfonylmethyl)phenyl]methanamine is sourced from PubChem (CID 130559975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).