1-[5-(2-fluorophenyl)-1-[3-(trifluoromethylsulfonyl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine

C19H16F4N2O4S2 — CID 66925234

IUPAC1-[5-(2-fluorophenyl)-1-[3-(trifluoromethylsulfonyl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(S(=O)(=O)C(F)(F)F)c2)c1
InChIInChI=1S/C19H16F4N2O4S2/c1-24-11-13-9-18(16-7-2-3-8-17(16)20)25(12-13)31(28,29)15-6-4-5-14(10-15)30(26,27)19(21,22)23/h2-10,12,24H,11H2,1H3
InChIKeyPDUOQKMCBFGZLH-UHFFFAOYSA-N
MW476.47 g/mol
LogP3.54
Rot. Bonds6

About 1-[5-(2-fluorophenyl)-1-[3-(trifluoromethylsulfonyl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine

1-[5-(2-fluorophenyl)-1-[3-(trifluoromethylsulfonyl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine (PubChem CID 66925234) has the molecular formula C19H16F4N2O4S2 and a molecular weight of 476.47 g/mol. Its IUPAC name is 1-[5-(2-fluorophenyl)-1-[3-(trifluoromethylsulfonyl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-(2-fluorophenyl)-1-[3-(trifluoromethylsulfonyl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine
PubChem CID66925234
Molecular FormulaC19H16F4N2O4S2
Molecular Weight476.47 g/mol
Exact Mass476.05
IUPAC Name1-[5-(2-fluorophenyl)-1-[3-(trifluoromethylsulfonyl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(S(=O)(=O)C(F)(F)F)c2)c1
InChIInChI=1S/C19H16F4N2O4S2/c1-24-11-13-9-18(16-7-2-3-8-17(16)20)25(12-13)31(28,29)15-6-4-5-14(10-15)30(26,27)19(21,22)23/h2-10,12,24H,11H2,1H3
InChIKeyPDUOQKMCBFGZLH-UHFFFAOYSA-N
XLogP3.54
TPSA85.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.47
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-fluorophenyl)-1-[3-(trifluoromethylsulfonyl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-(2-fluorophenyl)-1-[3-(trifluoromethylsulfonyl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine (CID 66925234) is 1-[5-(2-fluorophenyl)-1-[3-(trifluoromethylsulfonyl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-(2-fluorophenyl)-1-[3-(trifluoromethylsulfonyl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-(2-fluorophenyl)-1-[3-(trifluoromethylsulfonyl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine is CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(S(=O)(=O)C(F)(F)F)c2)c1.
What is the InChIKey of 1-[5-(2-fluorophenyl)-1-[3-(trifluoromethylsulfonyl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine?
The InChIKey is PDUOQKMCBFGZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N2O4S2/c1-24-11-13-9-18(16-7-2-3-8-17(16)20)25(12-13)31(28,29)15-6-4-5-14(10-15)30(26,27)19(21,22)23/h2-10,12,24H,11H2,1H3.
What are the key properties of 1-[5-(2-fluorophenyl)-1-[3-(trifluoromethylsulfonyl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine?
1-[5-(2-fluorophenyl)-1-[3-(trifluoromethylsulfonyl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine has a molecular weight of 476.47 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-fluorophenyl)-1-[3-(trifluoromethylsulfonyl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 66925234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).