ethyl 2,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrole-3-carboxylate

C16H19NO4S — CID 3245438

IUPACethyl 2,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(S(=O)(=O)c2ccc(C)cc2)c1C
InChIInChI=1S/C16H19NO4S/c1-5-21-16(18)15-10-12(3)17(13(15)4)22(19,20)14-8-6-11(2)7-9-14/h6-10H,5H2,1-4H3
InChIKeyLLQUUOAMRCVIJK-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.83
Rot. Bonds4

About ethyl 2,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrole-3-carboxylate

ethyl 2,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrole-3-carboxylate (PubChem CID 3245438) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrole-3-carboxylate
PubChem CID3245438
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Nameethyl 2,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(S(=O)(=O)c2ccc(C)cc2)c1C
InChIInChI=1S/C16H19NO4S/c1-5-21-16(18)15-10-12(3)17(13(15)4)22(19,20)14-8-6-11(2)7-9-14/h6-10H,5H2,1-4H3
InChIKeyLLQUUOAMRCVIJK-UHFFFAOYSA-N
XLogP2.83
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrole-3-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrole-3-carboxylate (CID 3245438) is ethyl 2,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrole-3-carboxylate is CCOC(=O)c1cc(C)n(S(=O)(=O)c2ccc(C)cc2)c1C.
What is the InChIKey of ethyl 2,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrole-3-carboxylate?
The InChIKey is LLQUUOAMRCVIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-5-21-16(18)15-10-12(3)17(13(15)4)22(19,20)14-8-6-11(2)7-9-14/h6-10H,5H2,1-4H3.
What are the key properties of ethyl 2,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrole-3-carboxylate?
ethyl 2,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrole-3-carboxylate has a molecular weight of 321.40 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrole-3-carboxylate is sourced from PubChem (CID 3245438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).