1-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methylphenyl]-3-[4-(4-fluorophenyl)phenoxy]pyrrolidin-2-one

C28H30FNO6S — CID 118282573

IUPAC1-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methylphenyl]-3-[4-(4-fluorophenyl)phenoxy]pyrrolidin-2-one
SMILESCCS(=O)(=O)C[C@@H](O)COc1ccc(N2CCC(Oc3ccc(-c4ccc(F)cc4)cc3)C2=O)cc1C
InChIInChI=1S/C28H30FNO6S/c1-3-37(33,34)18-24(31)17-35-26-13-10-23(16-19(26)2)30-15-14-27(28(30)32)36-25-11-6-21(7-12-25)20-4-8-22(29)9-5-20/h4-13,16,24,27,31H,3,14-15,17-18H2,1-2H3/t24-,27?/m0/s1
InChIKeyRBQGQSUJTJWTHY-BXXZMZEQSA-N
MW527.61 g/mol
LogP4.16
Rot. Bonds10

About 1-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methylphenyl]-3-[4-(4-fluorophenyl)phenoxy]pyrrolidin-2-one

1-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methylphenyl]-3-[4-(4-fluorophenyl)phenoxy]pyrrolidin-2-one (PubChem CID 118282573) has the molecular formula C28H30FNO6S and a molecular weight of 527.61 g/mol. Its IUPAC name is 1-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methylphenyl]-3-[4-(4-fluorophenyl)phenoxy]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methylphenyl]-3-[4-(4-fluorophenyl)phenoxy]pyrrolidin-2-one
PubChem CID118282573
Molecular FormulaC28H30FNO6S
Molecular Weight527.61 g/mol
Exact Mass527.18
IUPAC Name1-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methylphenyl]-3-[4-(4-fluorophenyl)phenoxy]pyrrolidin-2-one
SMILESCCS(=O)(=O)C[C@@H](O)COc1ccc(N2CCC(Oc3ccc(-c4ccc(F)cc4)cc3)C2=O)cc1C
InChIInChI=1S/C28H30FNO6S/c1-3-37(33,34)18-24(31)17-35-26-13-10-23(16-19(26)2)30-15-14-27(28(30)32)36-25-11-6-21(7-12-25)20-4-8-22(29)9-5-20/h4-13,16,24,27,31H,3,14-15,17-18H2,1-2H3/t24-,27?/m0/s1
InChIKeyRBQGQSUJTJWTHY-BXXZMZEQSA-N
XLogP4.16
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.61
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methylphenyl]-3-[4-(4-fluorophenyl)phenoxy]pyrrolidin-2-one?
The IUPAC name of 1-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methylphenyl]-3-[4-(4-fluorophenyl)phenoxy]pyrrolidin-2-one (CID 118282573) is 1-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methylphenyl]-3-[4-(4-fluorophenyl)phenoxy]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methylphenyl]-3-[4-(4-fluorophenyl)phenoxy]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methylphenyl]-3-[4-(4-fluorophenyl)phenoxy]pyrrolidin-2-one is CCS(=O)(=O)C[C@@H](O)COc1ccc(N2CCC(Oc3ccc(-c4ccc(F)cc4)cc3)C2=O)cc1C.
What is the InChIKey of 1-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methylphenyl]-3-[4-(4-fluorophenyl)phenoxy]pyrrolidin-2-one?
The InChIKey is RBQGQSUJTJWTHY-BXXZMZEQSA-N. The full InChI is InChI=1S/C28H30FNO6S/c1-3-37(33,34)18-24(31)17-35-26-13-10-23(16-19(26)2)30-15-14-27(28(30)32)36-25-11-6-21(7-12-25)20-4-8-22(29)9-5-20/h4-13,16,24,27,31H,3,14-15,17-18H2,1-2H3/t24-,27?/m0/s1.
What are the key properties of 1-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methylphenyl]-3-[4-(4-fluorophenyl)phenoxy]pyrrolidin-2-one?
1-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methylphenyl]-3-[4-(4-fluorophenyl)phenoxy]pyrrolidin-2-one has a molecular weight of 527.61 g/mol, XLogP of 4.16, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methylphenyl]-3-[4-(4-fluorophenyl)phenoxy]pyrrolidin-2-one is sourced from PubChem (CID 118282573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).