1-(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)-3-[(2,3,4,5,6-pentafluorophenyl)methyl]imidazolidin-2-one

C19H16F5N3O3S — CID 3389359

IUPAC1-(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)-3-[(2,3,4,5,6-pentafluorophenyl)methyl]imidazolidin-2-one
SMILESCS(=O)(=O)N1Cc2ccc(N3CCN(Cc4c(F)c(F)c(F)c(F)c4F)C3=O)cc2C1
InChIInChI=1S/C19H16F5N3O3S/c1-31(29,30)26-7-10-2-3-12(6-11(10)8-26)27-5-4-25(19(27)28)9-13-14(20)16(22)18(24)17(23)15(13)21/h2-3,6H,4-5,7-9H2,1H3
InChIKeyDKSMWFVGFQXIOH-UHFFFAOYSA-N
MW461.41 g/mol
LogP3.10
Rot. Bonds4

About 1-(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)-3-[(2,3,4,5,6-pentafluorophenyl)methyl]imidazolidin-2-one

1-(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)-3-[(2,3,4,5,6-pentafluorophenyl)methyl]imidazolidin-2-one (PubChem CID 3389359) has the molecular formula C19H16F5N3O3S and a molecular weight of 461.41 g/mol. Its IUPAC name is 1-(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)-3-[(2,3,4,5,6-pentafluorophenyl)methyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)-3-[(2,3,4,5,6-pentafluorophenyl)methyl]imidazolidin-2-one
PubChem CID3389359
Molecular FormulaC19H16F5N3O3S
Molecular Weight461.41 g/mol
Exact Mass461.08
IUPAC Name1-(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)-3-[(2,3,4,5,6-pentafluorophenyl)methyl]imidazolidin-2-one
SMILESCS(=O)(=O)N1Cc2ccc(N3CCN(Cc4c(F)c(F)c(F)c(F)c4F)C3=O)cc2C1
InChIInChI=1S/C19H16F5N3O3S/c1-31(29,30)26-7-10-2-3-12(6-11(10)8-26)27-5-4-25(19(27)28)9-13-14(20)16(22)18(24)17(23)15(13)21/h2-3,6H,4-5,7-9H2,1H3
InChIKeyDKSMWFVGFQXIOH-UHFFFAOYSA-N
XLogP3.10
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.41
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)-3-[(2,3,4,5,6-pentafluorophenyl)methyl]imidazolidin-2-one?
The IUPAC name of 1-(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)-3-[(2,3,4,5,6-pentafluorophenyl)methyl]imidazolidin-2-one (CID 3389359) is 1-(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)-3-[(2,3,4,5,6-pentafluorophenyl)methyl]imidazolidin-2-one.
What is the SMILES notation for 1-(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)-3-[(2,3,4,5,6-pentafluorophenyl)methyl]imidazolidin-2-one?
The canonical SMILES for 1-(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)-3-[(2,3,4,5,6-pentafluorophenyl)methyl]imidazolidin-2-one is CS(=O)(=O)N1Cc2ccc(N3CCN(Cc4c(F)c(F)c(F)c(F)c4F)C3=O)cc2C1.
What is the InChIKey of 1-(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)-3-[(2,3,4,5,6-pentafluorophenyl)methyl]imidazolidin-2-one?
The InChIKey is DKSMWFVGFQXIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F5N3O3S/c1-31(29,30)26-7-10-2-3-12(6-11(10)8-26)27-5-4-25(19(27)28)9-13-14(20)16(22)18(24)17(23)15(13)21/h2-3,6H,4-5,7-9H2,1H3.
What are the key properties of 1-(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)-3-[(2,3,4,5,6-pentafluorophenyl)methyl]imidazolidin-2-one?
1-(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)-3-[(2,3,4,5,6-pentafluorophenyl)methyl]imidazolidin-2-one has a molecular weight of 461.41 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)-3-[(2,3,4,5,6-pentafluorophenyl)methyl]imidazolidin-2-one is sourced from PubChem (CID 3389359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).