ethyl 2-[2-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentyl]acetate

C22H24F2O4S — CID 58344194

IUPACethyl 2-[2-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentyl]acetate
SMILESCCOC(=O)CC1CCCC1CS(=O)(=O)c1ccc(-c2ccc(F)cc2F)cc1
InChIInChI=1S/C22H24F2O4S/c1-2-28-22(25)12-16-4-3-5-17(16)14-29(26,27)19-9-6-15(7-10-19)20-11-8-18(23)13-21(20)24/h6-11,13,16-17H,2-5,12,14H2,1H3
InChIKeyXLZRFJFZBSDKSR-UHFFFAOYSA-N
MW422.49 g/mol
LogP4.78
Rot. Bonds7

About ethyl 2-[2-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentyl]acetate

ethyl 2-[2-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentyl]acetate (PubChem CID 58344194) has the molecular formula C22H24F2O4S and a molecular weight of 422.49 g/mol. Its IUPAC name is ethyl 2-[2-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentyl]acetate
PubChem CID58344194
Molecular FormulaC22H24F2O4S
Molecular Weight422.49 g/mol
Exact Mass422.14
IUPAC Nameethyl 2-[2-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentyl]acetate
SMILESCCOC(=O)CC1CCCC1CS(=O)(=O)c1ccc(-c2ccc(F)cc2F)cc1
InChIInChI=1S/C22H24F2O4S/c1-2-28-22(25)12-16-4-3-5-17(16)14-29(26,27)19-9-6-15(7-10-19)20-11-8-18(23)13-21(20)24/h6-11,13,16-17H,2-5,12,14H2,1H3
InChIKeyXLZRFJFZBSDKSR-UHFFFAOYSA-N
XLogP4.78
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

MF-tricyclic
CID 127923
3-(3-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-5H-furan-2-one
CID 9923656
2(5H)-Furanone, 3-(4-fluorophenyl)-4-[4-(methylsulfonyl)phenyl]-
CID 10830394
Sulindac sulfone methyl ester
CID 9952140
Methyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)propionate
CID 19261331
4-(4-fluorophenylsulfonyl)-4-(4-(perfluoropropan-2-yl)phenyl)-N-(pyridin-3-yl)cyclohexanecarboxamide, Diastereomer 1
CID 118209389
2-[6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methyl]-3H-inden-1-yl]acetate
CID 72199338
3-(trifluoromethylselanyl)propyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
CID 164627865
trans-Dihydrorofecoxib
CID 44323766
4-nitrooxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetate
CID 70008446
Sulindac Methyl Ester
CID 5372384
4-(4-methylsulfonylphenyl)-3-phenyl-3H-furan-2-one
CID 69758595

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentyl]acetate?
The IUPAC name of ethyl 2-[2-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentyl]acetate (CID 58344194) is ethyl 2-[2-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentyl]acetate?
The canonical SMILES for ethyl 2-[2-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentyl]acetate is CCOC(=O)CC1CCCC1CS(=O)(=O)c1ccc(-c2ccc(F)cc2F)cc1.
What is the InChIKey of ethyl 2-[2-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentyl]acetate?
The InChIKey is XLZRFJFZBSDKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2O4S/c1-2-28-22(25)12-16-4-3-5-17(16)14-29(26,27)19-9-6-15(7-10-19)20-11-8-18(23)13-21(20)24/h6-11,13,16-17H,2-5,12,14H2,1H3.
What are the key properties of ethyl 2-[2-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentyl]acetate?
ethyl 2-[2-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentyl]acetate has a molecular weight of 422.49 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentyl]acetate is sourced from PubChem (CID 58344194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).