4-[2-(4-fluorophenyl)-4-[(trideuteriomethylamino)methyl]pyrrol-1-yl]sulfonylbenzonitrile

C19H16FN3O2S — CID 164883786

IUPAC4-[2-(4-fluorophenyl)-4-[(trideuteriomethylamino)methyl]pyrrol-1-yl]sulfonylbenzonitrile
SMILES[2H]C([2H])([2H])NCc1cc(-c2ccc(F)cc2)n(S(=O)(=O)c2ccc(C#N)cc2)c1
InChIInChI=1S/C19H16FN3O2S/c1-22-12-15-10-19(16-4-6-17(20)7-5-16)23(13-15)26(24,25)18-8-2-14(11-21)3-9-18/h2-10,13,22H,12H2,1H3/i1D3
InChIKeyMEQNIMOMUMLCLS-FIBGUPNXSA-N
MW372.44 g/mol
LogP3.12
Rot. Bonds6

About 4-[2-(4-fluorophenyl)-4-[(trideuteriomethylamino)methyl]pyrrol-1-yl]sulfonylbenzonitrile

4-[2-(4-fluorophenyl)-4-[(trideuteriomethylamino)methyl]pyrrol-1-yl]sulfonylbenzonitrile (PubChem CID 164883786) has the molecular formula C19H16FN3O2S and a molecular weight of 372.44 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)-4-[(trideuteriomethylamino)methyl]pyrrol-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)-4-[(trideuteriomethylamino)methyl]pyrrol-1-yl]sulfonylbenzonitrile
PubChem CID164883786
Molecular FormulaC19H16FN3O2S
Molecular Weight372.44 g/mol
Exact Mass372.11
IUPAC Name4-[2-(4-fluorophenyl)-4-[(trideuteriomethylamino)methyl]pyrrol-1-yl]sulfonylbenzonitrile
SMILES[2H]C([2H])([2H])NCc1cc(-c2ccc(F)cc2)n(S(=O)(=O)c2ccc(C#N)cc2)c1
InChIInChI=1S/C19H16FN3O2S/c1-22-12-15-10-19(16-4-6-17(20)7-5-16)23(13-15)26(24,25)18-8-2-14(11-21)3-9-18/h2-10,13,22H,12H2,1H3/i1D3
InChIKeyMEQNIMOMUMLCLS-FIBGUPNXSA-N
XLogP3.12
TPSA74.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)-4-[(trideuteriomethylamino)methyl]pyrrol-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[2-(4-fluorophenyl)-4-[(trideuteriomethylamino)methyl]pyrrol-1-yl]sulfonylbenzonitrile (CID 164883786) is 4-[2-(4-fluorophenyl)-4-[(trideuteriomethylamino)methyl]pyrrol-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[2-(4-fluorophenyl)-4-[(trideuteriomethylamino)methyl]pyrrol-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[2-(4-fluorophenyl)-4-[(trideuteriomethylamino)methyl]pyrrol-1-yl]sulfonylbenzonitrile is [2H]C([2H])([2H])NCc1cc(-c2ccc(F)cc2)n(S(=O)(=O)c2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[2-(4-fluorophenyl)-4-[(trideuteriomethylamino)methyl]pyrrol-1-yl]sulfonylbenzonitrile?
The InChIKey is MEQNIMOMUMLCLS-FIBGUPNXSA-N. The full InChI is InChI=1S/C19H16FN3O2S/c1-22-12-15-10-19(16-4-6-17(20)7-5-16)23(13-15)26(24,25)18-8-2-14(11-21)3-9-18/h2-10,13,22H,12H2,1H3/i1D3.
What are the key properties of 4-[2-(4-fluorophenyl)-4-[(trideuteriomethylamino)methyl]pyrrol-1-yl]sulfonylbenzonitrile?
4-[2-(4-fluorophenyl)-4-[(trideuteriomethylamino)methyl]pyrrol-1-yl]sulfonylbenzonitrile has a molecular weight of 372.44 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)-4-[(trideuteriomethylamino)methyl]pyrrol-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 164883786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).