[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate

C21H28FN3O5S — CID 55462837

IUPAC[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
SMILESCCN(Cc1cccc(F)c1)C(=O)COC(=O)c1cc(S(=O)(=O)N(CC)CC)cn1C
InChIInChI=1S/C21H28FN3O5S/c1-5-24(13-16-9-8-10-17(22)11-16)20(26)15-30-21(27)19-12-18(14-23(19)4)31(28,29)25(6-2)7-3/h8-12,14H,5-7,13,15H2,1-4H3
InChIKeyGWACISLHJCNDDP-UHFFFAOYSA-N
MW453.54 g/mol
LogP2.40
Rot. Bonds10

About [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate

[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate (PubChem CID 55462837) has the molecular formula C21H28FN3O5S and a molecular weight of 453.54 g/mol. Its IUPAC name is [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
PubChem CID55462837
Molecular FormulaC21H28FN3O5S
Molecular Weight453.54 g/mol
Exact Mass453.17
IUPAC Name[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
SMILESCCN(Cc1cccc(F)c1)C(=O)COC(=O)c1cc(S(=O)(=O)N(CC)CC)cn1C
InChIInChI=1S/C21H28FN3O5S/c1-5-24(13-16-9-8-10-17(22)11-16)20(26)15-30-21(27)19-12-18(14-23(19)4)31(28,29)25(6-2)7-3/h8-12,14H,5-7,13,15H2,1-4H3
InChIKeyGWACISLHJCNDDP-UHFFFAOYSA-N
XLogP2.40
TPSA88.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 43034801
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 46648720
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 9491494
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8628009
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate
CID 55640929
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 55401385
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 9078876
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8567498
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 8644203
4-(diethylsulfamoyl)-N-[(4-fluorophenyl)methyl]-N,1-dimethylpyrrole-2-carboxamide
CID 51265193
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 55397218
ethyl 4-[2-aminoethyl(2-phenylethyl)sulfamoyl]-1-methylpyrrole-2-carboxylate
CID 120895490

Frequently Asked Questions

What is the IUPAC name of [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate (CID 55462837) is [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate is CCN(Cc1cccc(F)c1)C(=O)COC(=O)c1cc(S(=O)(=O)N(CC)CC)cn1C.
What is the InChIKey of [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate?
The InChIKey is GWACISLHJCNDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O5S/c1-5-24(13-16-9-8-10-17(22)11-16)20(26)15-30-21(27)19-12-18(14-23(19)4)31(28,29)25(6-2)7-3/h8-12,14H,5-7,13,15H2,1-4H3.
What are the key properties of [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate?
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate has a molecular weight of 453.54 g/mol, XLogP of 2.40, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 55462837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).