(4S)-3-[4-(4-chlorophenoxy)phenyl]-1-(2-methylsulfonylethyl)-4-(3-pyrazin-2-yloxyphenyl)imidazolidin-2-one

C28H25ClN4O5S — CID 59485933

IUPAC(4S)-3-[4-(4-chlorophenoxy)phenyl]-1-(2-methylsulfonylethyl)-4-(3-pyrazin-2-yloxyphenyl)imidazolidin-2-one
SMILESCS(=O)(=O)CCN1C[C@H](c2cccc(Oc3cnccn3)c2)N(c2ccc(Oc3ccc(Cl)cc3)cc2)C1=O
InChIInChI=1S/C28H25ClN4O5S/c1-39(35,36)16-15-32-19-26(20-3-2-4-25(17-20)38-27-18-30-13-14-31-27)33(28(32)34)22-7-11-24(12-8-22)37-23-9-5-21(29)6-10-23/h2-14,17-18,26H,15-16,19H2,1H3/t26-/m1/s1
InChIKeyHRKSWKSZEBFYMI-AREMUKBSSA-N
MW565.05 g/mol
LogP5.74
Rot. Bonds9

About (4S)-3-[4-(4-chlorophenoxy)phenyl]-1-(2-methylsulfonylethyl)-4-(3-pyrazin-2-yloxyphenyl)imidazolidin-2-one

(4S)-3-[4-(4-chlorophenoxy)phenyl]-1-(2-methylsulfonylethyl)-4-(3-pyrazin-2-yloxyphenyl)imidazolidin-2-one (PubChem CID 59485933) has the molecular formula C28H25ClN4O5S and a molecular weight of 565.05 g/mol. Its IUPAC name is (4S)-3-[4-(4-chlorophenoxy)phenyl]-1-(2-methylsulfonylethyl)-4-(3-pyrazin-2-yloxyphenyl)imidazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[4-(4-chlorophenoxy)phenyl]-1-(2-methylsulfonylethyl)-4-(3-pyrazin-2-yloxyphenyl)imidazolidin-2-one
PubChem CID59485933
Molecular FormulaC28H25ClN4O5S
Molecular Weight565.05 g/mol
Exact Mass564.12
IUPAC Name(4S)-3-[4-(4-chlorophenoxy)phenyl]-1-(2-methylsulfonylethyl)-4-(3-pyrazin-2-yloxyphenyl)imidazolidin-2-one
SMILESCS(=O)(=O)CCN1C[C@H](c2cccc(Oc3cnccn3)c2)N(c2ccc(Oc3ccc(Cl)cc3)cc2)C1=O
InChIInChI=1S/C28H25ClN4O5S/c1-39(35,36)16-15-32-19-26(20-3-2-4-25(17-20)38-27-18-30-13-14-31-27)33(28(32)34)22-7-11-24(12-8-22)37-23-9-5-21(29)6-10-23/h2-14,17-18,26H,15-16,19H2,1H3/t26-/m1/s1
InChIKeyHRKSWKSZEBFYMI-AREMUKBSSA-N
XLogP5.74
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.05
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[4-(4-chlorophenoxy)phenyl]-1-(2-methylsulfonylethyl)-4-(3-pyrazin-2-yloxyphenyl)imidazolidin-2-one?
The IUPAC name of (4S)-3-[4-(4-chlorophenoxy)phenyl]-1-(2-methylsulfonylethyl)-4-(3-pyrazin-2-yloxyphenyl)imidazolidin-2-one (CID 59485933) is (4S)-3-[4-(4-chlorophenoxy)phenyl]-1-(2-methylsulfonylethyl)-4-(3-pyrazin-2-yloxyphenyl)imidazolidin-2-one.
What is the SMILES notation for (4S)-3-[4-(4-chlorophenoxy)phenyl]-1-(2-methylsulfonylethyl)-4-(3-pyrazin-2-yloxyphenyl)imidazolidin-2-one?
The canonical SMILES for (4S)-3-[4-(4-chlorophenoxy)phenyl]-1-(2-methylsulfonylethyl)-4-(3-pyrazin-2-yloxyphenyl)imidazolidin-2-one is CS(=O)(=O)CCN1C[C@H](c2cccc(Oc3cnccn3)c2)N(c2ccc(Oc3ccc(Cl)cc3)cc2)C1=O.
What is the InChIKey of (4S)-3-[4-(4-chlorophenoxy)phenyl]-1-(2-methylsulfonylethyl)-4-(3-pyrazin-2-yloxyphenyl)imidazolidin-2-one?
The InChIKey is HRKSWKSZEBFYMI-AREMUKBSSA-N. The full InChI is InChI=1S/C28H25ClN4O5S/c1-39(35,36)16-15-32-19-26(20-3-2-4-25(17-20)38-27-18-30-13-14-31-27)33(28(32)34)22-7-11-24(12-8-22)37-23-9-5-21(29)6-10-23/h2-14,17-18,26H,15-16,19H2,1H3/t26-/m1/s1.
What are the key properties of (4S)-3-[4-(4-chlorophenoxy)phenyl]-1-(2-methylsulfonylethyl)-4-(3-pyrazin-2-yloxyphenyl)imidazolidin-2-one?
(4S)-3-[4-(4-chlorophenoxy)phenyl]-1-(2-methylsulfonylethyl)-4-(3-pyrazin-2-yloxyphenyl)imidazolidin-2-one has a molecular weight of 565.05 g/mol, XLogP of 5.74, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[4-(4-chlorophenoxy)phenyl]-1-(2-methylsulfonylethyl)-4-(3-pyrazin-2-yloxyphenyl)imidazolidin-2-one is sourced from PubChem (CID 59485933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).