4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[6-(methylsulfinimidoyl)pyridine-3-carboximidoyl]aniline

C19H17Cl2N5OS — CID 156577887

IUPAC4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[6-(methylsulfinimidoyl)pyridine-3-carboximidoyl]aniline
SMILES[H]/N=C(\c1ccc(/S(C)=N/[H])nc1)c1cc(OCc2c(Cl)cncc2Cl)ccc1N
InChIInChI=1S/C19H17Cl2N5OS/c1-28(24)18-5-2-11(7-26-18)19(23)13-6-12(3-4-17(13)22)27-10-14-15(20)8-25-9-16(14)21/h2-9,23-24H,10,22H2,1H3/b23-19+
InChIKeyVAYFZGRJLRZGQC-FCDQGJHFSA-N
MW434.35 g/mol
LogP4.73
Rot. Bonds6

About 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[6-(methylsulfinimidoyl)pyridine-3-carboximidoyl]aniline

4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[6-(methylsulfinimidoyl)pyridine-3-carboximidoyl]aniline (PubChem CID 156577887) has the molecular formula C19H17Cl2N5OS and a molecular weight of 434.35 g/mol. Its IUPAC name is 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[6-(methylsulfinimidoyl)pyridine-3-carboximidoyl]aniline.

Molecular Properties

Compound Name4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[6-(methylsulfinimidoyl)pyridine-3-carboximidoyl]aniline
PubChem CID156577887
Molecular FormulaC19H17Cl2N5OS
Molecular Weight434.35 g/mol
Exact Mass433.05
IUPAC Name4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[6-(methylsulfinimidoyl)pyridine-3-carboximidoyl]aniline
SMILES[H]/N=C(\c1ccc(/S(C)=N/[H])nc1)c1cc(OCc2c(Cl)cncc2Cl)ccc1N
InChIInChI=1S/C19H17Cl2N5OS/c1-28(24)18-5-2-11(7-26-18)19(23)13-6-12(3-4-17(13)22)27-10-14-15(20)8-25-9-16(14)21/h2-9,23-24H,10,22H2,1H3/b23-19+
InChIKeyVAYFZGRJLRZGQC-FCDQGJHFSA-N
XLogP4.73
TPSA108.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.35
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[6-(methylsulfinimidoyl)pyridine-3-carboximidoyl]aniline?
The IUPAC name of 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[6-(methylsulfinimidoyl)pyridine-3-carboximidoyl]aniline (CID 156577887) is 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[6-(methylsulfinimidoyl)pyridine-3-carboximidoyl]aniline.
What is the SMILES notation for 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[6-(methylsulfinimidoyl)pyridine-3-carboximidoyl]aniline?
The canonical SMILES for 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[6-(methylsulfinimidoyl)pyridine-3-carboximidoyl]aniline is [H]/N=C(\c1ccc(/S(C)=N/[H])nc1)c1cc(OCc2c(Cl)cncc2Cl)ccc1N.
What is the InChIKey of 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[6-(methylsulfinimidoyl)pyridine-3-carboximidoyl]aniline?
The InChIKey is VAYFZGRJLRZGQC-FCDQGJHFSA-N. The full InChI is InChI=1S/C19H17Cl2N5OS/c1-28(24)18-5-2-11(7-26-18)19(23)13-6-12(3-4-17(13)22)27-10-14-15(20)8-25-9-16(14)21/h2-9,23-24H,10,22H2,1H3/b23-19+.
What are the key properties of 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[6-(methylsulfinimidoyl)pyridine-3-carboximidoyl]aniline?
4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[6-(methylsulfinimidoyl)pyridine-3-carboximidoyl]aniline has a molecular weight of 434.35 g/mol, XLogP of 4.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[6-(methylsulfinimidoyl)pyridine-3-carboximidoyl]aniline is sourced from PubChem (CID 156577887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).