ethyl 4-[2-[(4-fluorophenyl)sulfonyl-prop-2-enylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate

C21H25FN2O5S — CID 42822168

IUPACethyl 4-[2-[(4-fluorophenyl)sulfonyl-prop-2-enylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESC=CCN(CC(=O)c1c(C)c(C(=O)OCC)n(C)c1C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H25FN2O5S/c1-6-12-24(30(27,28)17-10-8-16(22)9-11-17)13-18(25)19-14(3)20(21(26)29-7-2)23(5)15(19)4/h6,8-11H,1,7,12-13H2,2-5H3
InChIKeyODBVDVBGANNNRJ-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.02
Rot. Bonds9

About ethyl 4-[2-[(4-fluorophenyl)sulfonyl-prop-2-enylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate

ethyl 4-[2-[(4-fluorophenyl)sulfonyl-prop-2-enylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate (PubChem CID 42822168) has the molecular formula C21H25FN2O5S and a molecular weight of 436.51 g/mol. Its IUPAC name is ethyl 4-[2-[(4-fluorophenyl)sulfonyl-prop-2-enylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(4-fluorophenyl)sulfonyl-prop-2-enylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
PubChem CID42822168
Molecular FormulaC21H25FN2O5S
Molecular Weight436.51 g/mol
Exact Mass436.15
IUPAC Nameethyl 4-[2-[(4-fluorophenyl)sulfonyl-prop-2-enylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESC=CCN(CC(=O)c1c(C)c(C(=O)OCC)n(C)c1C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H25FN2O5S/c1-6-12-24(30(27,28)17-10-8-16(22)9-11-17)13-18(25)19-14(3)20(21(26)29-7-2)23(5)15(19)4/h6,8-11H,1,7,12-13H2,2-5H3
InChIKeyODBVDVBGANNNRJ-UHFFFAOYSA-N
XLogP3.02
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.02
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-fluorobenzoyl)-prop-2-enylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42672749
methyl 4-[2-[ethylsulfonyl(prop-2-enyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42823191
methyl 4-[2-[cyclohexyl-(4-fluorophenyl)sulfonylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677095
ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate
CID 11587455
ethyl 1,3,5-trimethyl-4-[2-[(4-methylbenzoyl)-prop-2-enylamino]propanoyl]pyrrole-2-carboxylate
CID 42666689
ethyl 4-[2-[(4-fluorobenzoyl)-methylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42679971
methyl 1-ethyl-4-[2-[(4-fluorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 93144641
methyl 1-ethyl-4-[2-[(4-fluorophenyl)sulfonyl-prop-2-enylamino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42679553
ethyl 4-[2-[cyclopropyl-[(E)-2-phenylethenyl]sulfonylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 46130659
N-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide
CID 52891304
ethyl 4-[2-[benzoyl(cyclopropyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42800329
ethyl 1-ethyl-4-[2-[(4-methoxyphenyl)sulfonyl-(pyridin-4-ylmethyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42674535

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(4-fluorophenyl)sulfonyl-prop-2-enylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[2-[(4-fluorophenyl)sulfonyl-prop-2-enylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate (CID 42822168) is ethyl 4-[2-[(4-fluorophenyl)sulfonyl-prop-2-enylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(4-fluorophenyl)sulfonyl-prop-2-enylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-[(4-fluorophenyl)sulfonyl-prop-2-enylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate is C=CCN(CC(=O)c1c(C)c(C(=O)OCC)n(C)c1C)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 4-[2-[(4-fluorophenyl)sulfonyl-prop-2-enylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The InChIKey is ODBVDVBGANNNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O5S/c1-6-12-24(30(27,28)17-10-8-16(22)9-11-17)13-18(25)19-14(3)20(21(26)29-7-2)23(5)15(19)4/h6,8-11H,1,7,12-13H2,2-5H3.
What are the key properties of ethyl 4-[2-[(4-fluorophenyl)sulfonyl-prop-2-enylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
ethyl 4-[2-[(4-fluorophenyl)sulfonyl-prop-2-enylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate has a molecular weight of 436.51 g/mol, XLogP of 3.02, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(4-fluorophenyl)sulfonyl-prop-2-enylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate is sourced from PubChem (CID 42822168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).