1-(2,3-dimethoxy-4-methylsulfonylphenyl)-N-methoxymethanamine

C11H17NO5S — CID 117440327

IUPAC1-(2,3-dimethoxy-4-methylsulfonylphenyl)-N-methoxymethanamine
SMILESCONCc1ccc(S(C)(=O)=O)c(OC)c1OC
InChIInChI=1S/C11H17NO5S/c1-15-10-8(7-12-17-3)5-6-9(11(10)16-2)18(4,13)14/h5-6,12H,7H2,1-4H3
InChIKeyOKRBLGLCWISEHW-UHFFFAOYSA-N
MW275.33 g/mol
LogP0.76
Rot. Bonds6

About 1-(2,3-dimethoxy-4-methylsulfonylphenyl)-N-methoxymethanamine

1-(2,3-dimethoxy-4-methylsulfonylphenyl)-N-methoxymethanamine (PubChem CID 117440327) has the molecular formula C11H17NO5S and a molecular weight of 275.33 g/mol. Its IUPAC name is 1-(2,3-dimethoxy-4-methylsulfonylphenyl)-N-methoxymethanamine.

Molecular Properties

Compound Name1-(2,3-dimethoxy-4-methylsulfonylphenyl)-N-methoxymethanamine
PubChem CID117440327
Molecular FormulaC11H17NO5S
Molecular Weight275.33 g/mol
Exact Mass275.08
IUPAC Name1-(2,3-dimethoxy-4-methylsulfonylphenyl)-N-methoxymethanamine
SMILESCONCc1ccc(S(C)(=O)=O)c(OC)c1OC
InChIInChI=1S/C11H17NO5S/c1-15-10-8(7-12-17-3)5-6-9(11(10)16-2)18(4,13)14/h5-6,12H,7H2,1-4H3
InChIKeyOKRBLGLCWISEHW-UHFFFAOYSA-N
XLogP0.76
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)propan-2-ol
CID 117438463
1-(5-bromo-2-methylsulfonylphenyl)-N-methoxymethanamine
CID 117474479
1-(4-bromo-2,3-dimethoxyphenyl)-N-methoxymethanamine
CID 117441818
1-(isocyanatomethyl)-2,3-dimethoxy-4-methylsulfonylbenzene
CID 117430857
6-fluoro-2-methoxy-3-[(methoxyamino)methyl]phenol
CID 117289816
1-(6-ethyl-2,3-dimethoxyphenyl)-N-methoxymethanamine
CID 117323985
2-(3-fluoro-2-methoxy-4-methylsulfonylphenyl)ethanamine
CID 117370209
O-[2-(2-methoxy-3-methylsulfonylphenyl)ethyl]hydroxylamine
CID 117365223
N-[(2,5-dimethoxy-3-methylsulfonylphenyl)methyl]hydroxylamine
CID 117407158
1-(2,3-dimethoxy-4-methylsulfonylphenyl)cyclobutan-1-amine
CID 117459726
1-(2-cyclopropylsulfonylphenyl)-N-methoxymethanamine
CID 117355562
2-(2,3-dimethoxy-4-methylsulfonylphenyl)piperidine
CID 117482426

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethoxy-4-methylsulfonylphenyl)-N-methoxymethanamine?
The IUPAC name of 1-(2,3-dimethoxy-4-methylsulfonylphenyl)-N-methoxymethanamine (CID 117440327) is 1-(2,3-dimethoxy-4-methylsulfonylphenyl)-N-methoxymethanamine.
What is the SMILES notation for 1-(2,3-dimethoxy-4-methylsulfonylphenyl)-N-methoxymethanamine?
The canonical SMILES for 1-(2,3-dimethoxy-4-methylsulfonylphenyl)-N-methoxymethanamine is CONCc1ccc(S(C)(=O)=O)c(OC)c1OC.
What is the InChIKey of 1-(2,3-dimethoxy-4-methylsulfonylphenyl)-N-methoxymethanamine?
The InChIKey is OKRBLGLCWISEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5S/c1-15-10-8(7-12-17-3)5-6-9(11(10)16-2)18(4,13)14/h5-6,12H,7H2,1-4H3.
What are the key properties of 1-(2,3-dimethoxy-4-methylsulfonylphenyl)-N-methoxymethanamine?
1-(2,3-dimethoxy-4-methylsulfonylphenyl)-N-methoxymethanamine has a molecular weight of 275.33 g/mol, XLogP of 0.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethoxy-4-methylsulfonylphenyl)-N-methoxymethanamine is sourced from PubChem (CID 117440327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).