methyl 4-[[2-(4-fluoroanilino)-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate

C16H18FN3O5S — CID 46283934

IUPACmethyl 4-[[2-(4-fluoroanilino)-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N(C)CC(=O)Nc2ccc(F)cc2)cn1C
InChIInChI=1S/C16H18FN3O5S/c1-19-9-13(8-14(19)16(22)25-3)26(23,24)20(2)10-15(21)18-12-6-4-11(17)5-7-12/h4-9H,10H2,1-3H3,(H,18,21)
InChIKeyOQACBNXBNJSBIZ-UHFFFAOYSA-N
MW383.40 g/mol
LogP1.21
Rot. Bonds6

About methyl 4-[[2-(4-fluoroanilino)-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate

methyl 4-[[2-(4-fluoroanilino)-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate (PubChem CID 46283934) has the molecular formula C16H18FN3O5S and a molecular weight of 383.40 g/mol. Its IUPAC name is methyl 4-[[2-(4-fluoroanilino)-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-(4-fluoroanilino)-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate
PubChem CID46283934
Molecular FormulaC16H18FN3O5S
Molecular Weight383.40 g/mol
Exact Mass383.10
IUPAC Namemethyl 4-[[2-(4-fluoroanilino)-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N(C)CC(=O)Nc2ccc(F)cc2)cn1C
InChIInChI=1S/C16H18FN3O5S/c1-19-9-13(8-14(19)16(22)25-3)26(23,24)20(2)10-15(21)18-12-6-4-11(17)5-7-12/h4-9H,10H2,1-3H3,(H,18,21)
InChIKeyOQACBNXBNJSBIZ-UHFFFAOYSA-N
XLogP1.21
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[2-(3,4-dimethylanilino)-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate
CID 46284020
ethyl 1-methyl-4-[methyl-[2-(3-methylanilino)-2-oxoethyl]sulfamoyl]pyrrole-2-carboxylate
CID 46284046
2-[(4-fluorophenyl)sulfonyl-methylamino]-N-(3-methylbenzimidazol-5-yl)acetamide
CID 46975012
ethyl 4-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 2197414
2-[(3-acetamido-4-methoxyphenyl)sulfonyl-methylamino]-N-(4-fluorophenyl)acetamide
CID 8797485
ethyl 1-methyl-4-[methyl-[2-[3-(1,2-oxazol-5-yl)anilino]-2-oxoethyl]sulfamoyl]pyrrole-2-carboxylate
CID 46284051
N-(4-fluorophenyl)-2-[(2-methoxy-5-propan-2-ylphenyl)sulfonyl-methylamino]acetamide
CID 30168353
2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]-N-(4-fluorophenyl)acetamide
CID 41446708
2-[dimethylsulfamoyl(methyl)amino]-N-(4-fluorophenyl)acetamide
CID 35329297
2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-N-(4-fluorophenyl)acetamide
CID 45373445
N-(3-chloro-4-methylphenyl)-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide
CID 1319537
N-(2,3-dihydro-1H-inden-5-yl)-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide
CID 9495307

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4-fluoroanilino)-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[[2-(4-fluoroanilino)-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate (CID 46283934) is methyl 4-[[2-(4-fluoroanilino)-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[[2-(4-fluoroanilino)-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[[2-(4-fluoroanilino)-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate is COC(=O)c1cc(S(=O)(=O)N(C)CC(=O)Nc2ccc(F)cc2)cn1C.
What is the InChIKey of methyl 4-[[2-(4-fluoroanilino)-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate?
The InChIKey is OQACBNXBNJSBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O5S/c1-19-9-13(8-14(19)16(22)25-3)26(23,24)20(2)10-15(21)18-12-6-4-11(17)5-7-12/h4-9H,10H2,1-3H3,(H,18,21).
What are the key properties of methyl 4-[[2-(4-fluoroanilino)-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate?
methyl 4-[[2-(4-fluoroanilino)-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate has a molecular weight of 383.40 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(4-fluoroanilino)-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 46283934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).