3-bromo-4-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfinyl]aniline

C14H15BrN2O2S — CID 82895533

IUPAC3-bromo-4-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfinyl]aniline
SMILESCOc1cc(C)nc(CS(=O)c2ccc(N)cc2Br)c1
InChIInChI=1S/C14H15BrN2O2S/c1-9-5-12(19-2)7-11(17-9)8-20(18)14-4-3-10(16)6-13(14)15/h3-7H,8,16H2,1-2H3
InChIKeyLTPHXANLXIEKCJ-UHFFFAOYSA-N
MW355.26 g/mol
LogP3.05
Rot. Bonds4

About 3-bromo-4-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfinyl]aniline

3-bromo-4-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfinyl]aniline (PubChem CID 82895533) has the molecular formula C14H15BrN2O2S and a molecular weight of 355.26 g/mol. Its IUPAC name is 3-bromo-4-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfinyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfinyl]aniline
PubChem CID82895533
Molecular FormulaC14H15BrN2O2S
Molecular Weight355.26 g/mol
Exact Mass354.00
IUPAC Name3-bromo-4-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfinyl]aniline
SMILESCOc1cc(C)nc(CS(=O)c2ccc(N)cc2Br)c1
InChIInChI=1S/C14H15BrN2O2S/c1-9-5-12(19-2)7-11(17-9)8-20(18)14-4-3-10(16)6-13(14)15/h3-7H,8,16H2,1-2H3
InChIKeyLTPHXANLXIEKCJ-UHFFFAOYSA-N
XLogP3.05
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfinyl]aniline?
The IUPAC name of 3-bromo-4-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfinyl]aniline (CID 82895533) is 3-bromo-4-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfinyl]aniline.
What is the SMILES notation for 3-bromo-4-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfinyl]aniline?
The canonical SMILES for 3-bromo-4-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfinyl]aniline is COc1cc(C)nc(CS(=O)c2ccc(N)cc2Br)c1.
What is the InChIKey of 3-bromo-4-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfinyl]aniline?
The InChIKey is LTPHXANLXIEKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2S/c1-9-5-12(19-2)7-11(17-9)8-20(18)14-4-3-10(16)6-13(14)15/h3-7H,8,16H2,1-2H3.
What are the key properties of 3-bromo-4-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfinyl]aniline?
3-bromo-4-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfinyl]aniline has a molecular weight of 355.26 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfinyl]aniline is sourced from PubChem (CID 82895533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).