methyl 2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetate

C14H15NO4S — CID 11011831

IUPACmethyl 2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetate
SMILESCOC(=O)Cc1cccn1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H15NO4S/c1-11-5-7-13(8-6-11)20(17,18)15-9-3-4-12(15)10-14(16)19-2/h3-9H,10H2,1-2H3
InChIKeyHTHNQBWXNJLSEA-UHFFFAOYSA-N
MW293.34 g/mol
LogP1.75
Rot. Bonds4

About methyl 2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetate

methyl 2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetate (PubChem CID 11011831) has the molecular formula C14H15NO4S and a molecular weight of 293.34 g/mol. Its IUPAC name is methyl 2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetate
PubChem CID11011831
Molecular FormulaC14H15NO4S
Molecular Weight293.34 g/mol
Exact Mass293.07
IUPAC Namemethyl 2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetate
SMILESCOC(=O)Cc1cccn1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H15NO4S/c1-11-5-7-13(8-6-11)20(17,18)15-9-3-4-12(15)10-14(16)19-2/h3-9H,10H2,1-2H3
InChIKeyHTHNQBWXNJLSEA-UHFFFAOYSA-N
XLogP1.75
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetate?
The IUPAC name of methyl 2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetate (CID 11011831) is methyl 2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetate?
The canonical SMILES for methyl 2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetate is COC(=O)Cc1cccn1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetate?
The InChIKey is HTHNQBWXNJLSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4S/c1-11-5-7-13(8-6-11)20(17,18)15-9-3-4-12(15)10-14(16)19-2/h3-9H,10H2,1-2H3.
What are the key properties of methyl 2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetate?
methyl 2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetate has a molecular weight of 293.34 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetate is sourced from PubChem (CID 11011831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).