4-bromo-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]aniline

C15H17BrN2O2S — CID 81201331

IUPAC4-bromo-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]aniline
SMILESCOc1c(C)cnc(CS(=O)c2cc(Br)ccc2N)c1C
InChIInChI=1S/C15H17BrN2O2S/c1-9-7-18-13(10(2)15(9)20-3)8-21(19)14-6-11(16)4-5-12(14)17/h4-7H,8,17H2,1-3H3
InChIKeyRSMACROURSBAGU-UHFFFAOYSA-N
MW369.28 g/mol
LogP3.36
Rot. Bonds4

About 4-bromo-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]aniline

4-bromo-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]aniline (PubChem CID 81201331) has the molecular formula C15H17BrN2O2S and a molecular weight of 369.28 g/mol. Its IUPAC name is 4-bromo-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]aniline.

Molecular Properties

Compound Name4-bromo-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]aniline
PubChem CID81201331
Molecular FormulaC15H17BrN2O2S
Molecular Weight369.28 g/mol
Exact Mass368.02
IUPAC Name4-bromo-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]aniline
SMILESCOc1c(C)cnc(CS(=O)c2cc(Br)ccc2N)c1C
InChIInChI=1S/C15H17BrN2O2S/c1-9-7-18-13(10(2)15(9)20-3)8-21(19)14-6-11(16)4-5-12(14)17/h4-7H,8,17H2,1-3H3
InChIKeyRSMACROURSBAGU-UHFFFAOYSA-N
XLogP3.36
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.28
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-bromo-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]aniline?
The IUPAC name of 4-bromo-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]aniline (CID 81201331) is 4-bromo-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]aniline.
What is the SMILES notation for 4-bromo-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]aniline?
The canonical SMILES for 4-bromo-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]aniline is COc1c(C)cnc(CS(=O)c2cc(Br)ccc2N)c1C.
What is the InChIKey of 4-bromo-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]aniline?
The InChIKey is RSMACROURSBAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2S/c1-9-7-18-13(10(2)15(9)20-3)8-21(19)14-6-11(16)4-5-12(14)17/h4-7H,8,17H2,1-3H3.
What are the key properties of 4-bromo-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]aniline?
4-bromo-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]aniline has a molecular weight of 369.28 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]aniline is sourced from PubChem (CID 81201331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).