3-[dideuterio-(3-fluorophenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrole

C18H16FNO2S — CID 166153808

IUPAC3-[dideuterio-(3-fluorophenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrole
SMILES[2H]C([2H])(c1cccc(F)c1)c1ccn(S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C18H16FNO2S/c1-14-5-7-18(8-6-14)23(21,22)20-10-9-16(13-20)11-15-3-2-4-17(19)12-15/h2-10,12-13H,11H2,1H3/i11D2
InChIKeyNFZAVAOVGFMGTI-ZWGOZCLVSA-N
MW331.41 g/mol
LogP3.76
Rot. Bonds4

About 3-[dideuterio-(3-fluorophenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrole

3-[dideuterio-(3-fluorophenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrole (PubChem CID 166153808) has the molecular formula C18H16FNO2S and a molecular weight of 331.41 g/mol. Its IUPAC name is 3-[dideuterio-(3-fluorophenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrole.

Molecular Properties

Compound Name3-[dideuterio-(3-fluorophenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrole
PubChem CID166153808
Molecular FormulaC18H16FNO2S
Molecular Weight331.41 g/mol
Exact Mass331.10
IUPAC Name3-[dideuterio-(3-fluorophenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrole
SMILES[2H]C([2H])(c1cccc(F)c1)c1ccn(S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C18H16FNO2S/c1-14-5-7-18(8-6-14)23(21,22)20-10-9-16(13-20)11-15-3-2-4-17(19)12-15/h2-10,12-13H,11H2,1H3/i11D2
InChIKeyNFZAVAOVGFMGTI-ZWGOZCLVSA-N
XLogP3.76
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[dideuterio-(3-fluorophenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrole?
The IUPAC name of 3-[dideuterio-(3-fluorophenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrole (CID 166153808) is 3-[dideuterio-(3-fluorophenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrole.
What is the SMILES notation for 3-[dideuterio-(3-fluorophenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrole?
The canonical SMILES for 3-[dideuterio-(3-fluorophenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrole is [2H]C([2H])(c1cccc(F)c1)c1ccn(S(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of 3-[dideuterio-(3-fluorophenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrole?
The InChIKey is NFZAVAOVGFMGTI-ZWGOZCLVSA-N. The full InChI is InChI=1S/C18H16FNO2S/c1-14-5-7-18(8-6-14)23(21,22)20-10-9-16(13-20)11-15-3-2-4-17(19)12-15/h2-10,12-13H,11H2,1H3/i11D2.
What are the key properties of 3-[dideuterio-(3-fluorophenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrole?
3-[dideuterio-(3-fluorophenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrole has a molecular weight of 331.41 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dideuterio-(3-fluorophenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrole is sourced from PubChem (CID 166153808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).