ethyl 2-[2,3,5-trimethyl-4-(2-pyrrolidin-1-ylsulfonylphenyl)sulfanylpyrrol-1-yl]acetate

C21H28N2O4S2 — CID 123296671

IUPACethyl 2-[2,3,5-trimethyl-4-(2-pyrrolidin-1-ylsulfonylphenyl)sulfanylpyrrol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(C)c(Sc2ccccc2S(=O)(=O)N2CCCC2)c1C
InChIInChI=1S/C21H28N2O4S2/c1-5-27-20(24)14-23-16(3)15(2)21(17(23)4)28-18-10-6-7-11-19(18)29(25,26)22-12-8-9-13-22/h6-7,10-11H,5,8-9,12-14H2,1-4H3
InChIKeyAQJXNFPHNVMRKO-UHFFFAOYSA-N
MW436.60 g/mol
LogP3.91
Rot. Bonds7

About ethyl 2-[2,3,5-trimethyl-4-(2-pyrrolidin-1-ylsulfonylphenyl)sulfanylpyrrol-1-yl]acetate

ethyl 2-[2,3,5-trimethyl-4-(2-pyrrolidin-1-ylsulfonylphenyl)sulfanylpyrrol-1-yl]acetate (PubChem CID 123296671) has the molecular formula C21H28N2O4S2 and a molecular weight of 436.60 g/mol. Its IUPAC name is ethyl 2-[2,3,5-trimethyl-4-(2-pyrrolidin-1-ylsulfonylphenyl)sulfanylpyrrol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2,3,5-trimethyl-4-(2-pyrrolidin-1-ylsulfonylphenyl)sulfanylpyrrol-1-yl]acetate
PubChem CID123296671
Molecular FormulaC21H28N2O4S2
Molecular Weight436.60 g/mol
Exact Mass436.15
IUPAC Nameethyl 2-[2,3,5-trimethyl-4-(2-pyrrolidin-1-ylsulfonylphenyl)sulfanylpyrrol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(C)c(Sc2ccccc2S(=O)(=O)N2CCCC2)c1C
InChIInChI=1S/C21H28N2O4S2/c1-5-27-20(24)14-23-16(3)15(2)21(17(23)4)28-18-10-6-7-11-19(18)29(25,26)22-12-8-9-13-22/h6-7,10-11H,5,8-9,12-14H2,1-4H3
InChIKeyAQJXNFPHNVMRKO-UHFFFAOYSA-N
XLogP3.91
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,3,5-trimethyl-4-(2-pyrrolidin-1-ylsulfonylphenyl)sulfanylpyrrol-1-yl]acetate?
The IUPAC name of ethyl 2-[2,3,5-trimethyl-4-(2-pyrrolidin-1-ylsulfonylphenyl)sulfanylpyrrol-1-yl]acetate (CID 123296671) is ethyl 2-[2,3,5-trimethyl-4-(2-pyrrolidin-1-ylsulfonylphenyl)sulfanylpyrrol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2,3,5-trimethyl-4-(2-pyrrolidin-1-ylsulfonylphenyl)sulfanylpyrrol-1-yl]acetate?
The canonical SMILES for ethyl 2-[2,3,5-trimethyl-4-(2-pyrrolidin-1-ylsulfonylphenyl)sulfanylpyrrol-1-yl]acetate is CCOC(=O)Cn1c(C)c(C)c(Sc2ccccc2S(=O)(=O)N2CCCC2)c1C.
What is the InChIKey of ethyl 2-[2,3,5-trimethyl-4-(2-pyrrolidin-1-ylsulfonylphenyl)sulfanylpyrrol-1-yl]acetate?
The InChIKey is AQJXNFPHNVMRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S2/c1-5-27-20(24)14-23-16(3)15(2)21(17(23)4)28-18-10-6-7-11-19(18)29(25,26)22-12-8-9-13-22/h6-7,10-11H,5,8-9,12-14H2,1-4H3.
What are the key properties of ethyl 2-[2,3,5-trimethyl-4-(2-pyrrolidin-1-ylsulfonylphenyl)sulfanylpyrrol-1-yl]acetate?
ethyl 2-[2,3,5-trimethyl-4-(2-pyrrolidin-1-ylsulfonylphenyl)sulfanylpyrrol-1-yl]acetate has a molecular weight of 436.60 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,3,5-trimethyl-4-(2-pyrrolidin-1-ylsulfonylphenyl)sulfanylpyrrol-1-yl]acetate is sourced from PubChem (CID 123296671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).