4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-3-[6-(methylsulfonimidoyl)-3-pyridinyl]prop-2-enimidoyl]aniline

C22H21Cl2N5O2S — CID 156577923

IUPAC4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-3-[6-(methylsulfonimidoyl)-3-pyridinyl]prop-2-enimidoyl]aniline
SMILES[H]N=S(C)(=O)c1ccc(/C=C/C(=N\[H])c2cc(O[C@H](C)c3c(Cl)cncc3Cl)ccc2N)cn1
InChIInChI=1S/C22H21Cl2N5O2S/c1-13(22-17(23)11-28-12-18(22)24)31-15-5-7-20(26)16(9-15)19(25)6-3-14-4-8-21(29-10-14)32(2,27)30/h3-13,25,27H,26H2,1-2H3/b6-3+,25-19+/t13-,32?/m1/s1
InChIKeyKHZZYPLSQGLXFI-FEYMOVTBSA-N
MW490.42 g/mol
LogP5.62
Rot. Bonds7

About 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-3-[6-(methylsulfonimidoyl)-3-pyridinyl]prop-2-enimidoyl]aniline

4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-3-[6-(methylsulfonimidoyl)-3-pyridinyl]prop-2-enimidoyl]aniline (PubChem CID 156577923) has the molecular formula C22H21Cl2N5O2S and a molecular weight of 490.42 g/mol. Its IUPAC name is 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-3-[6-(methylsulfonimidoyl)-3-pyridinyl]prop-2-enimidoyl]aniline.

Molecular Properties

Compound Name4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-3-[6-(methylsulfonimidoyl)-3-pyridinyl]prop-2-enimidoyl]aniline
PubChem CID156577923
Molecular FormulaC22H21Cl2N5O2S
Molecular Weight490.42 g/mol
Exact Mass489.08
IUPAC Name4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-3-[6-(methylsulfonimidoyl)-3-pyridinyl]prop-2-enimidoyl]aniline
SMILES[H]N=S(C)(=O)c1ccc(/C=C/C(=N\[H])c2cc(O[C@H](C)c3c(Cl)cncc3Cl)ccc2N)cn1
InChIInChI=1S/C22H21Cl2N5O2S/c1-13(22-17(23)11-28-12-18(22)24)31-15-5-7-20(26)16(9-15)19(25)6-3-14-4-8-21(29-10-14)32(2,27)30/h3-13,25,27H,26H2,1-2H3/b6-3+,25-19+/t13-,32?/m1/s1
InChIKeyKHZZYPLSQGLXFI-FEYMOVTBSA-N
XLogP5.62
TPSA125.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.42
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-3-[6-(methylsulfonimidoyl)-3-pyridinyl]prop-2-enimidoyl]aniline?
The IUPAC name of 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-3-[6-(methylsulfonimidoyl)-3-pyridinyl]prop-2-enimidoyl]aniline (CID 156577923) is 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-3-[6-(methylsulfonimidoyl)-3-pyridinyl]prop-2-enimidoyl]aniline.
What is the SMILES notation for 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-3-[6-(methylsulfonimidoyl)-3-pyridinyl]prop-2-enimidoyl]aniline?
The canonical SMILES for 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-3-[6-(methylsulfonimidoyl)-3-pyridinyl]prop-2-enimidoyl]aniline is [H]N=S(C)(=O)c1ccc(/C=C/C(=N\[H])c2cc(O[C@H](C)c3c(Cl)cncc3Cl)ccc2N)cn1.
What is the InChIKey of 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-3-[6-(methylsulfonimidoyl)-3-pyridinyl]prop-2-enimidoyl]aniline?
The InChIKey is KHZZYPLSQGLXFI-FEYMOVTBSA-N. The full InChI is InChI=1S/C22H21Cl2N5O2S/c1-13(22-17(23)11-28-12-18(22)24)31-15-5-7-20(26)16(9-15)19(25)6-3-14-4-8-21(29-10-14)32(2,27)30/h3-13,25,27H,26H2,1-2H3/b6-3+,25-19+/t13-,32?/m1/s1.
What are the key properties of 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-3-[6-(methylsulfonimidoyl)-3-pyridinyl]prop-2-enimidoyl]aniline?
4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-3-[6-(methylsulfonimidoyl)-3-pyridinyl]prop-2-enimidoyl]aniline has a molecular weight of 490.42 g/mol, XLogP of 5.62, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-3-[6-(methylsulfonimidoyl)-3-pyridinyl]prop-2-enimidoyl]aniline is sourced from PubChem (CID 156577923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).