2-(4-methylphenyl)sulfinylethyl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate

C22H23F2NO4S — CID 175838054

IUPAC2-(4-methylphenyl)sulfinylethyl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate
SMILESCc1ccc(S(=O)CCOC(=O)CC2CCC(=O)N2Cc2cccc(F)c2F)cc1
InChIInChI=1S/C22H23F2NO4S/c1-15-5-8-18(9-6-15)30(28)12-11-29-21(27)13-17-7-10-20(26)25(17)14-16-3-2-4-19(23)22(16)24/h2-6,8-9,17H,7,10-14H2,1H3
InChIKeyPLBYODNDPOWVLI-UHFFFAOYSA-N
MW435.49 g/mol
LogP3.51
Rot. Bonds8

About 2-(4-methylphenyl)sulfinylethyl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate

2-(4-methylphenyl)sulfinylethyl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate (PubChem CID 175838054) has the molecular formula C22H23F2NO4S and a molecular weight of 435.49 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfinylethyl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfinylethyl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate
PubChem CID175838054
Molecular FormulaC22H23F2NO4S
Molecular Weight435.49 g/mol
Exact Mass435.13
IUPAC Name2-(4-methylphenyl)sulfinylethyl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate
SMILESCc1ccc(S(=O)CCOC(=O)CC2CCC(=O)N2Cc2cccc(F)c2F)cc1
InChIInChI=1S/C22H23F2NO4S/c1-15-5-8-18(9-6-15)30(28)12-11-29-21(27)13-17-7-10-20(26)25(17)14-16-3-2-4-19(23)22(16)24/h2-6,8-9,17H,7,10-14H2,1H3
InChIKeyPLBYODNDPOWVLI-UHFFFAOYSA-N
XLogP3.51
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfinylethyl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate?
The IUPAC name of 2-(4-methylphenyl)sulfinylethyl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate (CID 175838054) is 2-(4-methylphenyl)sulfinylethyl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate.
What is the SMILES notation for 2-(4-methylphenyl)sulfinylethyl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate?
The canonical SMILES for 2-(4-methylphenyl)sulfinylethyl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate is Cc1ccc(S(=O)CCOC(=O)CC2CCC(=O)N2Cc2cccc(F)c2F)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfinylethyl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate?
The InChIKey is PLBYODNDPOWVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2NO4S/c1-15-5-8-18(9-6-15)30(28)12-11-29-21(27)13-17-7-10-20(26)25(17)14-16-3-2-4-19(23)22(16)24/h2-6,8-9,17H,7,10-14H2,1H3.
What are the key properties of 2-(4-methylphenyl)sulfinylethyl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate?
2-(4-methylphenyl)sulfinylethyl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate has a molecular weight of 435.49 g/mol, XLogP of 3.51, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfinylethyl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate is sourced from PubChem (CID 175838054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).