1-[2-(2-chlorophenyl)-1-[4-(3-ethylsulfonylphenyl)phenyl]imidazol-4-yl]ethanimine;hydrate

C25H24ClN3O3S — CID 162320519

IUPAC1-[2-(2-chlorophenyl)-1-[4-(3-ethylsulfonylphenyl)phenyl]imidazol-4-yl]ethanimine;hydrate
SMILESO.[H]/N=C(\C)c1cn(-c2ccc(-c3cccc(S(=O)(=O)CC)c3)cc2)c(-c2ccccc2Cl)n1
InChIInChI=1S/C25H22ClN3O2S.H2O/c1-3-32(30,31)21-8-6-7-19(15-21)18-11-13-20(14-12-18)29-16-24(17(2)27)28-25(29)22-9-4-5-10-23(22)26;/h4-16,27H,3H2,1-2H3;1H2/b27-17+;
InChIKeyDMKFYRARTYULPN-ZKDABKAQSA-N
MW482.01 g/mol
LogP5.22
Rot. Bonds6

About 1-[2-(2-chlorophenyl)-1-[4-(3-ethylsulfonylphenyl)phenyl]imidazol-4-yl]ethanimine;hydrate

1-[2-(2-chlorophenyl)-1-[4-(3-ethylsulfonylphenyl)phenyl]imidazol-4-yl]ethanimine;hydrate (PubChem CID 162320519) has the molecular formula C25H24ClN3O3S and a molecular weight of 482.01 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)-1-[4-(3-ethylsulfonylphenyl)phenyl]imidazol-4-yl]ethanimine;hydrate.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)-1-[4-(3-ethylsulfonylphenyl)phenyl]imidazol-4-yl]ethanimine;hydrate
PubChem CID162320519
Molecular FormulaC25H24ClN3O3S
Molecular Weight482.01 g/mol
Exact Mass481.12
IUPAC Name1-[2-(2-chlorophenyl)-1-[4-(3-ethylsulfonylphenyl)phenyl]imidazol-4-yl]ethanimine;hydrate
SMILESO.[H]/N=C(\C)c1cn(-c2ccc(-c3cccc(S(=O)(=O)CC)c3)cc2)c(-c2ccccc2Cl)n1
InChIInChI=1S/C25H22ClN3O2S.H2O/c1-3-32(30,31)21-8-6-7-19(15-21)18-11-13-20(14-12-18)29-16-24(17(2)27)28-25(29)22-9-4-5-10-23(22)26;/h4-16,27H,3H2,1-2H3;1H2/b27-17+;
InChIKeyDMKFYRARTYULPN-ZKDABKAQSA-N
XLogP5.22
TPSA107.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.01
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)-1-[4-(3-ethylsulfonylphenyl)phenyl]imidazol-4-yl]ethanimine;hydrate?
The IUPAC name of 1-[2-(2-chlorophenyl)-1-[4-(3-ethylsulfonylphenyl)phenyl]imidazol-4-yl]ethanimine;hydrate (CID 162320519) is 1-[2-(2-chlorophenyl)-1-[4-(3-ethylsulfonylphenyl)phenyl]imidazol-4-yl]ethanimine;hydrate.
What is the SMILES notation for 1-[2-(2-chlorophenyl)-1-[4-(3-ethylsulfonylphenyl)phenyl]imidazol-4-yl]ethanimine;hydrate?
The canonical SMILES for 1-[2-(2-chlorophenyl)-1-[4-(3-ethylsulfonylphenyl)phenyl]imidazol-4-yl]ethanimine;hydrate is O.[H]/N=C(\C)c1cn(-c2ccc(-c3cccc(S(=O)(=O)CC)c3)cc2)c(-c2ccccc2Cl)n1.
What is the InChIKey of 1-[2-(2-chlorophenyl)-1-[4-(3-ethylsulfonylphenyl)phenyl]imidazol-4-yl]ethanimine;hydrate?
The InChIKey is DMKFYRARTYULPN-ZKDABKAQSA-N. The full InChI is InChI=1S/C25H22ClN3O2S.H2O/c1-3-32(30,31)21-8-6-7-19(15-21)18-11-13-20(14-12-18)29-16-24(17(2)27)28-25(29)22-9-4-5-10-23(22)26;/h4-16,27H,3H2,1-2H3;1H2/b27-17+;.
What are the key properties of 1-[2-(2-chlorophenyl)-1-[4-(3-ethylsulfonylphenyl)phenyl]imidazol-4-yl]ethanimine;hydrate?
1-[2-(2-chlorophenyl)-1-[4-(3-ethylsulfonylphenyl)phenyl]imidazol-4-yl]ethanimine;hydrate has a molecular weight of 482.01 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)-1-[4-(3-ethylsulfonylphenyl)phenyl]imidazol-4-yl]ethanimine;hydrate is sourced from PubChem (CID 162320519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).