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

C19H19FN2O4S2 — CID 11524639

IUPAC1-[5-(2-fluorophenyl)-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C19H19FN2O4S2/c1-21-12-14-10-19(17-8-3-4-9-18(17)20)22(13-14)28(25,26)16-7-5-6-15(11-16)27(2,23)24/h3-11,13,21H,12H2,1-2H3
InChIKeyKGDQVAGQBNYSNK-UHFFFAOYSA-N
MW422.50 g/mol
LogP2.65
Rot. Bonds6

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

1-[5-(2-fluorophenyl)-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine (PubChem CID 11524639) has the molecular formula C19H19FN2O4S2 and a molecular weight of 422.50 g/mol. Its IUPAC name is 1-[5-(2-fluorophenyl)-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-(2-fluorophenyl)-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine
PubChem CID11524639
Molecular FormulaC19H19FN2O4S2
Molecular Weight422.50 g/mol
Exact Mass422.08
IUPAC Name1-[5-(2-fluorophenyl)-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C19H19FN2O4S2/c1-21-12-14-10-19(17-8-3-4-9-18(17)20)22(13-14)28(25,26)16-7-5-6-15(11-16)27(2,23)24/h3-11,13,21H,12H2,1-2H3
InChIKeyKGDQVAGQBNYSNK-UHFFFAOYSA-N
XLogP2.65
TPSA85.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 52.65
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-methylsulfonylphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-(2-fluorophenyl)-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine (CID 11524639) is 1-[5-(2-fluorophenyl)-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-(2-fluorophenyl)-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-(2-fluorophenyl)-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine is CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)c1.
What is the InChIKey of 1-[5-(2-fluorophenyl)-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine?
The InChIKey is KGDQVAGQBNYSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O4S2/c1-21-12-14-10-19(17-8-3-4-9-18(17)20)22(13-14)28(25,26)16-7-5-6-15(11-16)27(2,23)24/h3-11,13,21H,12H2,1-2H3.
What are the key properties of 1-[5-(2-fluorophenyl)-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine?
1-[5-(2-fluorophenyl)-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine has a molecular weight of 422.50 g/mol, XLogP of 2.65, 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-methylsulfonylphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 11524639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).