1,1,1-trideuterio-N-[[5-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]methyl]methanamine

C18H16F2N2O2S — CID 164883775

IUPAC1,1,1-trideuterio-N-[[5-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]methyl]methanamine
SMILES[2H]C([2H])([2H])NCc1cc(-c2ccc(F)cc2)n(S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C18H16F2N2O2S/c1-21-11-13-10-18(14-2-4-15(19)5-3-14)22(12-13)25(23,24)17-8-6-16(20)7-9-17/h2-10,12,21H,11H2,1H3/i1D3
InChIKeyISLUNWKYVNYBSY-FIBGUPNXSA-N
MW365.42 g/mol
LogP3.39
Rot. Bonds6

About 1,1,1-trideuterio-N-[[5-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]methyl]methanamine

1,1,1-trideuterio-N-[[5-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]methyl]methanamine (PubChem CID 164883775) has the molecular formula C18H16F2N2O2S and a molecular weight of 365.42 g/mol. Its IUPAC name is 1,1,1-trideuterio-N-[[5-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]methyl]methanamine.

Molecular Properties

Compound Name1,1,1-trideuterio-N-[[5-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]methyl]methanamine
PubChem CID164883775
Molecular FormulaC18H16F2N2O2S
Molecular Weight365.42 g/mol
Exact Mass365.11
IUPAC Name1,1,1-trideuterio-N-[[5-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]methyl]methanamine
SMILES[2H]C([2H])([2H])NCc1cc(-c2ccc(F)cc2)n(S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C18H16F2N2O2S/c1-21-11-13-10-18(14-2-4-15(19)5-3-14)22(12-13)25(23,24)17-8-6-16(20)7-9-17/h2-10,12,21H,11H2,1H3/i1D3
InChIKeyISLUNWKYVNYBSY-FIBGUPNXSA-N
XLogP3.39
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trideuterio-N-[[5-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]methyl]methanamine?
The IUPAC name of 1,1,1-trideuterio-N-[[5-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]methyl]methanamine (CID 164883775) is 1,1,1-trideuterio-N-[[5-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]methyl]methanamine.
What is the SMILES notation for 1,1,1-trideuterio-N-[[5-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]methyl]methanamine?
The canonical SMILES for 1,1,1-trideuterio-N-[[5-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]methyl]methanamine is [2H]C([2H])([2H])NCc1cc(-c2ccc(F)cc2)n(S(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of 1,1,1-trideuterio-N-[[5-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]methyl]methanamine?
The InChIKey is ISLUNWKYVNYBSY-FIBGUPNXSA-N. The full InChI is InChI=1S/C18H16F2N2O2S/c1-21-11-13-10-18(14-2-4-15(19)5-3-14)22(12-13)25(23,24)17-8-6-16(20)7-9-17/h2-10,12,21H,11H2,1H3/i1D3.
What are the key properties of 1,1,1-trideuterio-N-[[5-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]methyl]methanamine?
1,1,1-trideuterio-N-[[5-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]methyl]methanamine has a molecular weight of 365.42 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trideuterio-N-[[5-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]methyl]methanamine is sourced from PubChem (CID 164883775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).