methyl 1-ethyl-4-[2-[(4-fluorophenyl)sulfonyl-prop-2-enylamino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate

C22H27FN2O5S — CID 42679553

IUPACmethyl 1-ethyl-4-[2-[(4-fluorophenyl)sulfonyl-prop-2-enylamino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate
SMILESC=CCN(C(C)C(=O)c1c(C)c(C(=O)OC)n(CC)c1C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H27FN2O5S/c1-7-13-25(31(28,29)18-11-9-17(23)10-12-18)16(5)21(26)19-14(3)20(22(27)30-6)24(8-2)15(19)4/h7,9-12,16H,1,8,13H2,2-6H3
InChIKeyHXLYZPHSKHKSJB-UHFFFAOYSA-N
MW450.53 g/mol
LogP3.50
Rot. Bonds9

About methyl 1-ethyl-4-[2-[(4-fluorophenyl)sulfonyl-prop-2-enylamino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate

methyl 1-ethyl-4-[2-[(4-fluorophenyl)sulfonyl-prop-2-enylamino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate (PubChem CID 42679553) has the molecular formula C22H27FN2O5S and a molecular weight of 450.53 g/mol. Its IUPAC name is methyl 1-ethyl-4-[2-[(4-fluorophenyl)sulfonyl-prop-2-enylamino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethyl-4-[2-[(4-fluorophenyl)sulfonyl-prop-2-enylamino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate
PubChem CID42679553
Molecular FormulaC22H27FN2O5S
Molecular Weight450.53 g/mol
Exact Mass450.16
IUPAC Namemethyl 1-ethyl-4-[2-[(4-fluorophenyl)sulfonyl-prop-2-enylamino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate
SMILESC=CCN(C(C)C(=O)c1c(C)c(C(=O)OC)n(CC)c1C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H27FN2O5S/c1-7-13-25(31(28,29)18-11-9-17(23)10-12-18)16(5)21(26)19-14(3)20(22(27)30-6)24(8-2)15(19)4/h7,9-12,16H,1,8,13H2,2-6H3
InChIKeyHXLYZPHSKHKSJB-UHFFFAOYSA-N
XLogP3.50
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-ethyl-4-[2-[(4-fluorophenyl)sulfonyl-prop-2-enylamino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of methyl 1-ethyl-4-[2-[(4-fluorophenyl)sulfonyl-prop-2-enylamino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate (CID 42679553) is methyl 1-ethyl-4-[2-[(4-fluorophenyl)sulfonyl-prop-2-enylamino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-ethyl-4-[2-[(4-fluorophenyl)sulfonyl-prop-2-enylamino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 1-ethyl-4-[2-[(4-fluorophenyl)sulfonyl-prop-2-enylamino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate is C=CCN(C(C)C(=O)c1c(C)c(C(=O)OC)n(CC)c1C)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of methyl 1-ethyl-4-[2-[(4-fluorophenyl)sulfonyl-prop-2-enylamino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate?
The InChIKey is HXLYZPHSKHKSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O5S/c1-7-13-25(31(28,29)18-11-9-17(23)10-12-18)16(5)21(26)19-14(3)20(22(27)30-6)24(8-2)15(19)4/h7,9-12,16H,1,8,13H2,2-6H3.
What are the key properties of methyl 1-ethyl-4-[2-[(4-fluorophenyl)sulfonyl-prop-2-enylamino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate?
methyl 1-ethyl-4-[2-[(4-fluorophenyl)sulfonyl-prop-2-enylamino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate has a molecular weight of 450.53 g/mol, XLogP of 3.50, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethyl-4-[2-[(4-fluorophenyl)sulfonyl-prop-2-enylamino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 42679553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).