1-(5-bromo-2-methylsulfonylphenyl)-N-methoxymethanamine

C9H12BrNO3S — CID 117474479

IUPAC1-(5-bromo-2-methylsulfonylphenyl)-N-methoxymethanamine
SMILESCONCc1cc(Br)ccc1S(C)(=O)=O
InChIInChI=1S/C9H12BrNO3S/c1-14-11-6-7-5-8(10)3-4-9(7)15(2,12)13/h3-5,11H,6H2,1-2H3
InChIKeyBWJMIWUUAVLRRD-UHFFFAOYSA-N
MW294.17 g/mol
LogP1.50
Rot. Bonds4

About 1-(5-bromo-2-methylsulfonylphenyl)-N-methoxymethanamine

1-(5-bromo-2-methylsulfonylphenyl)-N-methoxymethanamine (PubChem CID 117474479) has the molecular formula C9H12BrNO3S and a molecular weight of 294.17 g/mol. Its IUPAC name is 1-(5-bromo-2-methylsulfonylphenyl)-N-methoxymethanamine.

Molecular Properties

Compound Name1-(5-bromo-2-methylsulfonylphenyl)-N-methoxymethanamine
PubChem CID117474479
Molecular FormulaC9H12BrNO3S
Molecular Weight294.17 g/mol
Exact Mass292.97
IUPAC Name1-(5-bromo-2-methylsulfonylphenyl)-N-methoxymethanamine
SMILESCONCc1cc(Br)ccc1S(C)(=O)=O
InChIInChI=1S/C9H12BrNO3S/c1-14-11-6-7-5-8(10)3-4-9(7)15(2,12)13/h3-5,11H,6H2,1-2H3
InChIKeyBWJMIWUUAVLRRD-UHFFFAOYSA-N
XLogP1.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.17
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dimethoxy-4-methylsulfonylphenyl)-N-methoxymethanamine
CID 117440327
4-(5-bromo-2-methylsulfonylphenyl)butan-1-amine
CID 117491428
N-[(5-bromo-2-methoxyphenyl)methyl]-2-methylsulfonylaniline
CID 43724648
1-(5-bromo-2-propoxyphenyl)-N-methoxymethanamine
CID 82706232
4-bromo-1-ethyl-2-methylsulfonylbenzene
CID 123635045
1-(5-bromo-2-cyclobutyloxyphenyl)-N-methoxymethanamine
CID 117460990
4-bromo-2-ethyl-6-[(methoxyamino)methyl]phenol
CID 117404007
4-bromo-2-chloro-1-methylsulfonylbenzene
CID 23093061
5-bromo-2-methylsulfonylaniline;ethane
CID 145185380
4-bromo-2-ethyl-N-methylbenzenesulfonamide
CID 67059569
N-[(5-bromo-2-methoxyphenyl)methyl]propane-1-sulfonamide
CID 49244750
4-bromo-2-methylsulfanyl-1-methylsulfonylbenzene
CID 68517408

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methylsulfonylphenyl)-N-methoxymethanamine?
The IUPAC name of 1-(5-bromo-2-methylsulfonylphenyl)-N-methoxymethanamine (CID 117474479) is 1-(5-bromo-2-methylsulfonylphenyl)-N-methoxymethanamine.
What is the SMILES notation for 1-(5-bromo-2-methylsulfonylphenyl)-N-methoxymethanamine?
The canonical SMILES for 1-(5-bromo-2-methylsulfonylphenyl)-N-methoxymethanamine is CONCc1cc(Br)ccc1S(C)(=O)=O.
What is the InChIKey of 1-(5-bromo-2-methylsulfonylphenyl)-N-methoxymethanamine?
The InChIKey is BWJMIWUUAVLRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO3S/c1-14-11-6-7-5-8(10)3-4-9(7)15(2,12)13/h3-5,11H,6H2,1-2H3.
What are the key properties of 1-(5-bromo-2-methylsulfonylphenyl)-N-methoxymethanamine?
1-(5-bromo-2-methylsulfonylphenyl)-N-methoxymethanamine has a molecular weight of 294.17 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methylsulfonylphenyl)-N-methoxymethanamine is sourced from PubChem (CID 117474479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).