methyl 4-[2-[ethylsulfonyl(prop-2-enyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate

C16H24N2O5S — CID 42823191

IUPACmethyl 4-[2-[ethylsulfonyl(prop-2-enyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESC=CCN(CC(=O)c1c(C)c(C(=O)OC)n(C)c1C)S(=O)(=O)CC
InChIInChI=1S/C16H24N2O5S/c1-7-9-18(24(21,22)8-2)10-13(19)14-11(3)15(16(20)23-6)17(5)12(14)4/h7H,1,8-10H2,2-6H3
InChIKeyIZLLZIWBZQMVGE-UHFFFAOYSA-N
MW356.44 g/mol
LogP1.45
Rot. Bonds8

About methyl 4-[2-[ethylsulfonyl(prop-2-enyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate

methyl 4-[2-[ethylsulfonyl(prop-2-enyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate (PubChem CID 42823191) has the molecular formula C16H24N2O5S and a molecular weight of 356.44 g/mol. Its IUPAC name is methyl 4-[2-[ethylsulfonyl(prop-2-enyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[ethylsulfonyl(prop-2-enyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
PubChem CID42823191
Molecular FormulaC16H24N2O5S
Molecular Weight356.44 g/mol
Exact Mass356.14
IUPAC Namemethyl 4-[2-[ethylsulfonyl(prop-2-enyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESC=CCN(CC(=O)c1c(C)c(C(=O)OC)n(C)c1C)S(=O)(=O)CC
InChIInChI=1S/C16H24N2O5S/c1-7-9-18(24(21,22)8-2)10-13(19)14-11(3)15(16(20)23-6)17(5)12(14)4/h7H,1,8-10H2,2-6H3
InChIKeyIZLLZIWBZQMVGE-UHFFFAOYSA-N
XLogP1.45
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[2-[(4-fluorophenyl)sulfonyl-prop-2-enylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42822168
methyl 4-[2-[(2-methoxyacetyl)-propan-2-ylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42675885
dimethyl 1,3,5-trimethylpyrrole-2,4-dicarboxylate
CID 10036603
ethyl 4-[2-[(4-fluorobenzoyl)-prop-2-enylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42672749
methyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-ylcarbamoyl(prop-2-enyl)amino]acetyl]pyrrole-2-carboxylate
CID 42677980
methyl 4-[2-[ethylcarbamoyl(3-methoxypropyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677063
methyl 4-[2-[(3-fluorobenzoyl)-propylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42675911
methyl 4-[2-[cyclopropanecarbonyl(3-ethoxypropyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677004
methyl 4-[2-[benzoyl(cyclopropyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42675895
methyl 4-[2-[2-methoxyethyl(3-methylbutanoyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42822935
methyl 4-[2-[cyclohexyl-(2-methoxyacetyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42676928
methyl 4-[2-[benzenesulfonyl(cyclohexyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677093

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[ethylsulfonyl(prop-2-enyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[ethylsulfonyl(prop-2-enyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate (CID 42823191) is methyl 4-[2-[ethylsulfonyl(prop-2-enyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[ethylsulfonyl(prop-2-enyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[ethylsulfonyl(prop-2-enyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate is C=CCN(CC(=O)c1c(C)c(C(=O)OC)n(C)c1C)S(=O)(=O)CC.
What is the InChIKey of methyl 4-[2-[ethylsulfonyl(prop-2-enyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The InChIKey is IZLLZIWBZQMVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5S/c1-7-9-18(24(21,22)8-2)10-13(19)14-11(3)15(16(20)23-6)17(5)12(14)4/h7H,1,8-10H2,2-6H3.
What are the key properties of methyl 4-[2-[ethylsulfonyl(prop-2-enyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
methyl 4-[2-[ethylsulfonyl(prop-2-enyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate has a molecular weight of 356.44 g/mol, XLogP of 1.45, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[ethylsulfonyl(prop-2-enyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate is sourced from PubChem (CID 42823191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).