3-bromo-4-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]aniline

C14H15BrN2O3S — CID 103174756

IUPAC3-bromo-4-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]aniline
SMILESCOc1ccnc(CS(=O)c2ccc(N)cc2Br)c1OC
InChIInChI=1S/C14H15BrN2O3S/c1-19-12-5-6-17-11(14(12)20-2)8-21(18)13-4-3-9(16)7-10(13)15/h3-7H,8,16H2,1-2H3
InChIKeyHEYMZLNJARTYOW-UHFFFAOYSA-N
MW371.26 g/mol
LogP2.75
Rot. Bonds5

About 3-bromo-4-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]aniline

3-bromo-4-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]aniline (PubChem CID 103174756) has the molecular formula C14H15BrN2O3S and a molecular weight of 371.26 g/mol. Its IUPAC name is 3-bromo-4-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]aniline
PubChem CID103174756
Molecular FormulaC14H15BrN2O3S
Molecular Weight371.26 g/mol
Exact Mass370.00
IUPAC Name3-bromo-4-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]aniline
SMILESCOc1ccnc(CS(=O)c2ccc(N)cc2Br)c1OC
InChIInChI=1S/C14H15BrN2O3S/c1-19-12-5-6-17-11(14(12)20-2)8-21(18)13-4-3-9(16)7-10(13)15/h3-7H,8,16H2,1-2H3
InChIKeyHEYMZLNJARTYOW-UHFFFAOYSA-N
XLogP2.75
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]aniline
CID 103174682
3-bromo-4-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]aniline
CID 103173254
3-methoxy-4-(pyrimidin-2-ylmethylsulfinyl)aniline
CID 81207355
3-bromo-4-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfinyl]aniline
CID 82895533
4-chloro-3-[(3,4-dimethoxy-2-pyridinyl)methoxy]aniline
CID 103171993
2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]propanoic acid
CID 103173703
4-[(3,4-dimethoxy-2-pyridinyl)methoxy]-3,5-dimethylaniline
CID 103171992
4-[(3-bromo-4-methoxyphenyl)methylsulfinyl]-3-chloroaniline
CID 81182298
3-bromo-4-[(4-fluorophenyl)methylsulfinyl]aniline
CID 82834101
3-bromo-4-(thiophen-2-ylmethylsulfinyl)aniline
CID 82841394
3-[(3,4-dimethoxy-2-pyridinyl)methoxy]aniline
CID 103171961
3-bromo-4-[2-(2-methoxyethoxy)ethylsulfinyl]aniline
CID 82841925

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]aniline?
The IUPAC name of 3-bromo-4-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]aniline (CID 103174756) is 3-bromo-4-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]aniline.
What is the SMILES notation for 3-bromo-4-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]aniline?
The canonical SMILES for 3-bromo-4-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]aniline is COc1ccnc(CS(=O)c2ccc(N)cc2Br)c1OC.
What is the InChIKey of 3-bromo-4-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]aniline?
The InChIKey is HEYMZLNJARTYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3S/c1-19-12-5-6-17-11(14(12)20-2)8-21(18)13-4-3-9(16)7-10(13)15/h3-7H,8,16H2,1-2H3.
What are the key properties of 3-bromo-4-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]aniline?
3-bromo-4-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]aniline has a molecular weight of 371.26 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]aniline is sourced from PubChem (CID 103174756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).