methyl 4-[[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]sulfamoyl]-1-methylpyrrole-2-carboxylate

C17H20FN3O5S — CID 46284092

IUPACmethyl 4-[[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]sulfamoyl]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)NCCC(=O)NCc2ccc(F)cc2)cn1C
InChIInChI=1S/C17H20FN3O5S/c1-21-11-14(9-15(21)17(23)26-2)27(24,25)20-8-7-16(22)19-10-12-3-5-13(18)6-4-12/h3-6,9,11,20H,7-8,10H2,1-2H3,(H,19,22)
InChIKeyFONQFVZCQUTZKK-UHFFFAOYSA-N
MW397.43 g/mol
LogP0.94
Rot. Bonds8

About methyl 4-[[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]sulfamoyl]-1-methylpyrrole-2-carboxylate

methyl 4-[[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]sulfamoyl]-1-methylpyrrole-2-carboxylate (PubChem CID 46284092) has the molecular formula C17H20FN3O5S and a molecular weight of 397.43 g/mol. Its IUPAC name is methyl 4-[[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]sulfamoyl]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]sulfamoyl]-1-methylpyrrole-2-carboxylate
PubChem CID46284092
Molecular FormulaC17H20FN3O5S
Molecular Weight397.43 g/mol
Exact Mass397.11
IUPAC Namemethyl 4-[[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]sulfamoyl]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)NCCC(=O)NCc2ccc(F)cc2)cn1C
InChIInChI=1S/C17H20FN3O5S/c1-21-11-14(9-15(21)17(23)26-2)27(24,25)20-8-7-16(22)19-10-12-3-5-13(18)6-4-12/h3-6,9,11,20H,7-8,10H2,1-2H3,(H,19,22)
InChIKeyFONQFVZCQUTZKK-UHFFFAOYSA-N
XLogP0.94
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]sulfamoyl]-1-methylpyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 1-methyl-4-[[3-oxo-3-(propan-2-ylamino)propyl]sulfamoyl]pyrrole-2-carboxylate
CID 46284077
methyl 4-[[3-(tert-butylamino)-3-oxopropyl]sulfamoyl]-1-methylpyrrole-2-carboxylate
CID 46284055
3-[(4-fluorophenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]propanamide
CID 17192146
N-[[4-(4-fluorophenoxy)phenyl]methyl]-3-[(4-fluorophenyl)sulfonylamino]propanamide
CID 24644960
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[(4-fluorophenyl)sulfonylamino]propanamide
CID 31544702
methyl 1-methyl-4-(2-phenylethylsulfamoyl)pyrrole-2-carboxylate
CID 6623799
methyl 1-methyl-4-[[3-oxo-3-(4-propan-2-ylanilino)propyl]sulfamoyl]pyrrole-2-carboxylate
CID 46284093
methyl 4-[(2S)-2-[(4-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 95063614
3-[(4-fluorophenyl)sulfonylamino]-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]propanamide
CID 55708983
3-[(4-acetylphenyl)sulfonylamino]-N-[[4-(4-fluorophenoxy)phenyl]methyl]propanamide
CID 25403468
3-[(2,5-dimethylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]propanamide
CID 7478808
N-[(4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 17192613

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]sulfamoyl]-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]sulfamoyl]-1-methylpyrrole-2-carboxylate (CID 46284092) is methyl 4-[[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]sulfamoyl]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]sulfamoyl]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]sulfamoyl]-1-methylpyrrole-2-carboxylate is COC(=O)c1cc(S(=O)(=O)NCCC(=O)NCc2ccc(F)cc2)cn1C.
What is the InChIKey of methyl 4-[[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]sulfamoyl]-1-methylpyrrole-2-carboxylate?
The InChIKey is FONQFVZCQUTZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O5S/c1-21-11-14(9-15(21)17(23)26-2)27(24,25)20-8-7-16(22)19-10-12-3-5-13(18)6-4-12/h3-6,9,11,20H,7-8,10H2,1-2H3,(H,19,22).
What are the key properties of methyl 4-[[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]sulfamoyl]-1-methylpyrrole-2-carboxylate?
methyl 4-[[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]sulfamoyl]-1-methylpyrrole-2-carboxylate has a molecular weight of 397.43 g/mol, XLogP of 0.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]sulfamoyl]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 46284092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).