2-[(4S)-3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-(3-pyrazin-2-yloxyphenyl)imidazolidin-1-yl]ethanesulfonamide

C27H24ClN5O5S — CID 59485776

IUPAC2-[(4S)-3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-(3-pyrazin-2-yloxyphenyl)imidazolidin-1-yl]ethanesulfonamide
SMILESNS(=O)(=O)CCN1C[C@H](c2cccc(Oc3cnccn3)c2)N(c2ccc(Oc3ccc(Cl)cc3)cc2)C1=O
InChIInChI=1S/C27H24ClN5O5S/c28-20-4-8-22(9-5-20)37-23-10-6-21(7-11-23)33-25(18-32(27(33)34)14-15-39(29,35)36)19-2-1-3-24(16-19)38-26-17-30-12-13-31-26/h1-13,16-17,25H,14-15,18H2,(H2,29,35,36)/t25-/m1/s1
InChIKeyCHNLKPHZANAHOQ-RUZDIDTESA-N
MW566.04 g/mol
LogP4.99
Rot. Bonds9

About 2-[(4S)-3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-(3-pyrazin-2-yloxyphenyl)imidazolidin-1-yl]ethanesulfonamide

2-[(4S)-3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-(3-pyrazin-2-yloxyphenyl)imidazolidin-1-yl]ethanesulfonamide (PubChem CID 59485776) has the molecular formula C27H24ClN5O5S and a molecular weight of 566.04 g/mol. Its IUPAC name is 2-[(4S)-3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-(3-pyrazin-2-yloxyphenyl)imidazolidin-1-yl]ethanesulfonamide.

Molecular Properties

Compound Name2-[(4S)-3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-(3-pyrazin-2-yloxyphenyl)imidazolidin-1-yl]ethanesulfonamide
PubChem CID59485776
Molecular FormulaC27H24ClN5O5S
Molecular Weight566.04 g/mol
Exact Mass565.12
IUPAC Name2-[(4S)-3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-(3-pyrazin-2-yloxyphenyl)imidazolidin-1-yl]ethanesulfonamide
SMILESNS(=O)(=O)CCN1C[C@H](c2cccc(Oc3cnccn3)c2)N(c2ccc(Oc3ccc(Cl)cc3)cc2)C1=O
InChIInChI=1S/C27H24ClN5O5S/c28-20-4-8-22(9-5-20)37-23-10-6-21(7-11-23)33-25(18-32(27(33)34)14-15-39(29,35)36)19-2-1-3-24(16-19)38-26-17-30-12-13-31-26/h1-13,16-17,25H,14-15,18H2,(H2,29,35,36)/t25-/m1/s1
InChIKeyCHNLKPHZANAHOQ-RUZDIDTESA-N
XLogP4.99
TPSA127.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.04
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-(3-pyrazin-2-yloxyphenyl)imidazolidin-1-yl]ethanesulfonamide?
The IUPAC name of 2-[(4S)-3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-(3-pyrazin-2-yloxyphenyl)imidazolidin-1-yl]ethanesulfonamide (CID 59485776) is 2-[(4S)-3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-(3-pyrazin-2-yloxyphenyl)imidazolidin-1-yl]ethanesulfonamide.
What is the SMILES notation for 2-[(4S)-3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-(3-pyrazin-2-yloxyphenyl)imidazolidin-1-yl]ethanesulfonamide?
The canonical SMILES for 2-[(4S)-3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-(3-pyrazin-2-yloxyphenyl)imidazolidin-1-yl]ethanesulfonamide is NS(=O)(=O)CCN1C[C@H](c2cccc(Oc3cnccn3)c2)N(c2ccc(Oc3ccc(Cl)cc3)cc2)C1=O.
What is the InChIKey of 2-[(4S)-3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-(3-pyrazin-2-yloxyphenyl)imidazolidin-1-yl]ethanesulfonamide?
The InChIKey is CHNLKPHZANAHOQ-RUZDIDTESA-N. The full InChI is InChI=1S/C27H24ClN5O5S/c28-20-4-8-22(9-5-20)37-23-10-6-21(7-11-23)33-25(18-32(27(33)34)14-15-39(29,35)36)19-2-1-3-24(16-19)38-26-17-30-12-13-31-26/h1-13,16-17,25H,14-15,18H2,(H2,29,35,36)/t25-/m1/s1.
What are the key properties of 2-[(4S)-3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-(3-pyrazin-2-yloxyphenyl)imidazolidin-1-yl]ethanesulfonamide?
2-[(4S)-3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-(3-pyrazin-2-yloxyphenyl)imidazolidin-1-yl]ethanesulfonamide has a molecular weight of 566.04 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-(3-pyrazin-2-yloxyphenyl)imidazolidin-1-yl]ethanesulfonamide is sourced from PubChem (CID 59485776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).