[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate

C27H20Cl3NO7S — CID 126189145

IUPAC[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
SMILESCS(=O)(=O)CC[C@@H](C(=O)O[C@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C27H20Cl3NO7S/c1-39(36,37)12-11-22(31-25(33)18-13-20(29)21(30)14-19(18)26(31)34)27(35)38-24(16-7-9-17(28)10-8-16)23(32)15-5-3-2-4-6-15/h2-10,13-14,22,24H,11-12H2,1H3/t22-,24-/m0/s1
InChIKeyPEQAVYAGKXXXBS-UPVQGACJSA-N
MW608.88 g/mol
LogP5.21
Rot. Bonds9

About [(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate

[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate (PubChem CID 126189145) has the molecular formula C27H20Cl3NO7S and a molecular weight of 608.88 g/mol. Its IUPAC name is [(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate.

Molecular Properties

Compound Name[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
PubChem CID126189145
Molecular FormulaC27H20Cl3NO7S
Molecular Weight608.88 g/mol
Exact Mass607.00
IUPAC Name[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
SMILESCS(=O)(=O)CC[C@@H](C(=O)O[C@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C27H20Cl3NO7S/c1-39(36,37)12-11-22(31-25(33)18-13-20(29)21(30)14-19(18)26(31)34)27(35)38-24(16-7-9-17(28)10-8-16)23(32)15-5-3-2-4-6-15/h2-10,13-14,22,24H,11-12H2,1H3/t22-,24-/m0/s1
InChIKeyPEQAVYAGKXXXBS-UPVQGACJSA-N
XLogP5.21
TPSA114.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.88
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate?
The IUPAC name of [(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate (CID 126189145) is [(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate.
What is the SMILES notation for [(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate?
The canonical SMILES for [(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate is CS(=O)(=O)CC[C@@H](C(=O)O[C@H](C(=O)c1ccccc1)c1ccc(Cl)cc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O.
What is the InChIKey of [(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate?
The InChIKey is PEQAVYAGKXXXBS-UPVQGACJSA-N. The full InChI is InChI=1S/C27H20Cl3NO7S/c1-39(36,37)12-11-22(31-25(33)18-13-20(29)21(30)14-19(18)26(31)34)27(35)38-24(16-7-9-17(28)10-8-16)23(32)15-5-3-2-4-6-15/h2-10,13-14,22,24H,11-12H2,1H3/t22-,24-/m0/s1.
What are the key properties of [(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate?
[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate has a molecular weight of 608.88 g/mol, XLogP of 5.21, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate is sourced from PubChem (CID 126189145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).