ethyl (1S,2S,3S)-3-(2,4-dimethylphenyl)-2-ethyl-3-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylate

C24H29FO4S — CID 134510791

IUPACethyl (1S,2S,3S)-3-(2,4-dimethylphenyl)-2-ethyl-3-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylate
SMILESCCOC(=O)[C@H]1CC[C@](c2ccc(C)cc2C)(S(=O)(=O)c2ccc(F)cc2)[C@H]1CC
InChIInChI=1S/C24H29FO4S/c1-5-21-20(23(26)29-6-2)13-14-24(21,22-12-7-16(3)15-17(22)4)30(27,28)19-10-8-18(25)9-11-19/h7-12,15,20-21H,5-6,13-14H2,1-4H3/t20-,21-,24-/m0/s1
InChIKeyQNZQJNMUWVPPHR-HFMPRLQTSA-N
MW432.56 g/mol
LogP5.11
Rot. Bonds6

About ethyl (1S,2S,3S)-3-(2,4-dimethylphenyl)-2-ethyl-3-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylate

ethyl (1S,2S,3S)-3-(2,4-dimethylphenyl)-2-ethyl-3-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylate (PubChem CID 134510791) has the molecular formula C24H29FO4S and a molecular weight of 432.56 g/mol. Its IUPAC name is ethyl (1S,2S,3S)-3-(2,4-dimethylphenyl)-2-ethyl-3-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,3S)-3-(2,4-dimethylphenyl)-2-ethyl-3-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylate
PubChem CID134510791
Molecular FormulaC24H29FO4S
Molecular Weight432.56 g/mol
Exact Mass432.18
IUPAC Nameethyl (1S,2S,3S)-3-(2,4-dimethylphenyl)-2-ethyl-3-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylate
SMILESCCOC(=O)[C@H]1CC[C@](c2ccc(C)cc2C)(S(=O)(=O)c2ccc(F)cc2)[C@H]1CC
InChIInChI=1S/C24H29FO4S/c1-5-21-20(23(26)29-6-2)13-14-24(21,22-12-7-16(3)15-17(22)4)30(27,28)19-10-8-18(25)9-11-19/h7-12,15,20-21H,5-6,13-14H2,1-4H3/t20-,21-,24-/m0/s1
InChIKeyQNZQJNMUWVPPHR-HFMPRLQTSA-N
XLogP5.11
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,3S)-3-(2,4-dimethylphenyl)-2-ethyl-3-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylate?
The IUPAC name of ethyl (1S,2S,3S)-3-(2,4-dimethylphenyl)-2-ethyl-3-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylate (CID 134510791) is ethyl (1S,2S,3S)-3-(2,4-dimethylphenyl)-2-ethyl-3-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2S,3S)-3-(2,4-dimethylphenyl)-2-ethyl-3-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylate?
The canonical SMILES for ethyl (1S,2S,3S)-3-(2,4-dimethylphenyl)-2-ethyl-3-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylate is CCOC(=O)[C@H]1CC[C@](c2ccc(C)cc2C)(S(=O)(=O)c2ccc(F)cc2)[C@H]1CC.
What is the InChIKey of ethyl (1S,2S,3S)-3-(2,4-dimethylphenyl)-2-ethyl-3-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylate?
The InChIKey is QNZQJNMUWVPPHR-HFMPRLQTSA-N. The full InChI is InChI=1S/C24H29FO4S/c1-5-21-20(23(26)29-6-2)13-14-24(21,22-12-7-16(3)15-17(22)4)30(27,28)19-10-8-18(25)9-11-19/h7-12,15,20-21H,5-6,13-14H2,1-4H3/t20-,21-,24-/m0/s1.
What are the key properties of ethyl (1S,2S,3S)-3-(2,4-dimethylphenyl)-2-ethyl-3-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylate?
ethyl (1S,2S,3S)-3-(2,4-dimethylphenyl)-2-ethyl-3-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylate has a molecular weight of 432.56 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,3S)-3-(2,4-dimethylphenyl)-2-ethyl-3-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylate is sourced from PubChem (CID 134510791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).