ethyl 5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-3-methyl-1H-pyrrole-2-carboxylate

C22H29NO4S — CID 59331259

IUPACethyl 5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-3-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C(CC2CCCC2)c2ccc(S(C)(=O)=O)cc2)cc1C
InChIInChI=1S/C22H29NO4S/c1-4-27-22(24)21-15(2)13-20(23-21)19(14-16-7-5-6-8-16)17-9-11-18(12-10-17)28(3,25)26/h9-13,16,19,23H,4-8,14H2,1-3H3
InChIKeyCSFPDGWRUJSBRK-UHFFFAOYSA-N
MW403.54 g/mol
LogP4.62
Rot. Bonds7

About ethyl 5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-3-methyl-1H-pyrrole-2-carboxylate

ethyl 5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-3-methyl-1H-pyrrole-2-carboxylate (PubChem CID 59331259) has the molecular formula C22H29NO4S and a molecular weight of 403.54 g/mol. Its IUPAC name is ethyl 5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-3-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-3-methyl-1H-pyrrole-2-carboxylate
PubChem CID59331259
Molecular FormulaC22H29NO4S
Molecular Weight403.54 g/mol
Exact Mass403.18
IUPAC Nameethyl 5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-3-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C(CC2CCCC2)c2ccc(S(C)(=O)=O)cc2)cc1C
InChIInChI=1S/C22H29NO4S/c1-4-27-22(24)21-15(2)13-20(23-21)19(14-16-7-5-6-8-16)17-9-11-18(12-10-17)28(3,25)26/h9-13,16,19,23H,4-8,14H2,1-3H3
InChIKeyCSFPDGWRUJSBRK-UHFFFAOYSA-N
XLogP4.62
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.54
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-3-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-3-methyl-1H-pyrrole-2-carboxylate (CID 59331259) is ethyl 5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-3-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-3-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-3-methyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C(CC2CCCC2)c2ccc(S(C)(=O)=O)cc2)cc1C.
What is the InChIKey of ethyl 5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-3-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is CSFPDGWRUJSBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4S/c1-4-27-22(24)21-15(2)13-20(23-21)19(14-16-7-5-6-8-16)17-9-11-18(12-10-17)28(3,25)26/h9-13,16,19,23H,4-8,14H2,1-3H3.
What are the key properties of ethyl 5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-3-methyl-1H-pyrrole-2-carboxylate?
ethyl 5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-3-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 403.54 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-3-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 59331259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).