2-[(2R)-2-[5-[(2,5-dimethyl-3-pyridinyl)oxy]-2-fluorophenyl]propyl]sulfonyl-2-methylpentan-3-imine

C22H29FN2O3S — CID 145351104

IUPAC2-[(2R)-2-[5-[(2,5-dimethyl-3-pyridinyl)oxy]-2-fluorophenyl]propyl]sulfonyl-2-methylpentan-3-imine
SMILES[H]/N=C(\CC)C(C)(C)S(=O)(=O)C[C@H](C)c1cc(Oc2cc(C)cnc2C)ccc1F
InChIInChI=1S/C22H29FN2O3S/c1-7-21(24)22(5,6)29(26,27)13-15(3)18-11-17(8-9-19(18)23)28-20-10-14(2)12-25-16(20)4/h8-12,15,24H,7,13H2,1-6H3/b24-21+/t15-/m0/s1
InChIKeyMFRWTQRRVXUADW-NNLOLUDESA-N
MW420.55 g/mol
LogP5.36
Rot. Bonds8

About 2-[(2R)-2-[5-[(2,5-dimethyl-3-pyridinyl)oxy]-2-fluorophenyl]propyl]sulfonyl-2-methylpentan-3-imine

2-[(2R)-2-[5-[(2,5-dimethyl-3-pyridinyl)oxy]-2-fluorophenyl]propyl]sulfonyl-2-methylpentan-3-imine (PubChem CID 145351104) has the molecular formula C22H29FN2O3S and a molecular weight of 420.55 g/mol. Its IUPAC name is 2-[(2R)-2-[5-[(2,5-dimethyl-3-pyridinyl)oxy]-2-fluorophenyl]propyl]sulfonyl-2-methylpentan-3-imine.

Molecular Properties

Compound Name2-[(2R)-2-[5-[(2,5-dimethyl-3-pyridinyl)oxy]-2-fluorophenyl]propyl]sulfonyl-2-methylpentan-3-imine
PubChem CID145351104
Molecular FormulaC22H29FN2O3S
Molecular Weight420.55 g/mol
Exact Mass420.19
IUPAC Name2-[(2R)-2-[5-[(2,5-dimethyl-3-pyridinyl)oxy]-2-fluorophenyl]propyl]sulfonyl-2-methylpentan-3-imine
SMILES[H]/N=C(\CC)C(C)(C)S(=O)(=O)C[C@H](C)c1cc(Oc2cc(C)cnc2C)ccc1F
InChIInChI=1S/C22H29FN2O3S/c1-7-21(24)22(5,6)29(26,27)13-15(3)18-11-17(8-9-19(18)23)28-20-10-14(2)12-25-16(20)4/h8-12,15,24H,7,13H2,1-6H3/b24-21+/t15-/m0/s1
InChIKeyMFRWTQRRVXUADW-NNLOLUDESA-N
XLogP5.36
TPSA80.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(2R)-2-[5-[(2,5-dimethyl-3-pyridinyl)oxy]-2-fluorophenyl]propyl]sulfonyl-2-methylpentan-3-imine 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 2-[(2R)-2-[5-[(2,5-dimethyl-3-pyridinyl)oxy]-2-fluorophenyl]propyl]sulfonyl-2-methylpentan-3-imine?
The IUPAC name of 2-[(2R)-2-[5-[(2,5-dimethyl-3-pyridinyl)oxy]-2-fluorophenyl]propyl]sulfonyl-2-methylpentan-3-imine (CID 145351104) is 2-[(2R)-2-[5-[(2,5-dimethyl-3-pyridinyl)oxy]-2-fluorophenyl]propyl]sulfonyl-2-methylpentan-3-imine.
What is the SMILES notation for 2-[(2R)-2-[5-[(2,5-dimethyl-3-pyridinyl)oxy]-2-fluorophenyl]propyl]sulfonyl-2-methylpentan-3-imine?
The canonical SMILES for 2-[(2R)-2-[5-[(2,5-dimethyl-3-pyridinyl)oxy]-2-fluorophenyl]propyl]sulfonyl-2-methylpentan-3-imine is [H]/N=C(\CC)C(C)(C)S(=O)(=O)C[C@H](C)c1cc(Oc2cc(C)cnc2C)ccc1F.
What is the InChIKey of 2-[(2R)-2-[5-[(2,5-dimethyl-3-pyridinyl)oxy]-2-fluorophenyl]propyl]sulfonyl-2-methylpentan-3-imine?
The InChIKey is MFRWTQRRVXUADW-NNLOLUDESA-N. The full InChI is InChI=1S/C22H29FN2O3S/c1-7-21(24)22(5,6)29(26,27)13-15(3)18-11-17(8-9-19(18)23)28-20-10-14(2)12-25-16(20)4/h8-12,15,24H,7,13H2,1-6H3/b24-21+/t15-/m0/s1.
What are the key properties of 2-[(2R)-2-[5-[(2,5-dimethyl-3-pyridinyl)oxy]-2-fluorophenyl]propyl]sulfonyl-2-methylpentan-3-imine?
2-[(2R)-2-[5-[(2,5-dimethyl-3-pyridinyl)oxy]-2-fluorophenyl]propyl]sulfonyl-2-methylpentan-3-imine has a molecular weight of 420.55 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[5-[(2,5-dimethyl-3-pyridinyl)oxy]-2-fluorophenyl]propyl]sulfonyl-2-methylpentan-3-imine is sourced from PubChem (CID 145351104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).