1-[1-(3-ethylsulfonylphenyl)sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine

C20H21FN2O4S2 — CID 66925049

IUPAC1-[1-(3-ethylsulfonylphenyl)sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine
SMILESCCS(=O)(=O)c1cccc(S(=O)(=O)n2cc(CNC)cc2-c2ccccc2F)c1
InChIInChI=1S/C20H21FN2O4S2/c1-3-28(24,25)16-7-6-8-17(12-16)29(26,27)23-14-15(13-22-2)11-20(23)18-9-4-5-10-19(18)21/h4-12,14,22H,3,13H2,1-2H3
InChIKeyMAFWLZYXHLUFNE-UHFFFAOYSA-N
MW436.53 g/mol
LogP3.04
Rot. Bonds7

About 1-[1-(3-ethylsulfonylphenyl)sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine

1-[1-(3-ethylsulfonylphenyl)sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine (PubChem CID 66925049) has the molecular formula C20H21FN2O4S2 and a molecular weight of 436.53 g/mol. Its IUPAC name is 1-[1-(3-ethylsulfonylphenyl)sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-(3-ethylsulfonylphenyl)sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine
PubChem CID66925049
Molecular FormulaC20H21FN2O4S2
Molecular Weight436.53 g/mol
Exact Mass436.09
IUPAC Name1-[1-(3-ethylsulfonylphenyl)sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine
SMILESCCS(=O)(=O)c1cccc(S(=O)(=O)n2cc(CNC)cc2-c2ccccc2F)c1
InChIInChI=1S/C20H21FN2O4S2/c1-3-28(24,25)16-7-6-8-17(12-16)29(26,27)23-14-15(13-22-2)11-20(23)18-9-4-5-10-19(18)21/h4-12,14,22H,3,13H2,1-2H3
InChIKeyMAFWLZYXHLUFNE-UHFFFAOYSA-N
XLogP3.04
TPSA85.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-ethylsulfonylphenyl)sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-(3-ethylsulfonylphenyl)sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine (CID 66925049) is 1-[1-(3-ethylsulfonylphenyl)sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-(3-ethylsulfonylphenyl)sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-(3-ethylsulfonylphenyl)sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine is CCS(=O)(=O)c1cccc(S(=O)(=O)n2cc(CNC)cc2-c2ccccc2F)c1.
What is the InChIKey of 1-[1-(3-ethylsulfonylphenyl)sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine?
The InChIKey is MAFWLZYXHLUFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O4S2/c1-3-28(24,25)16-7-6-8-17(12-16)29(26,27)23-14-15(13-22-2)11-20(23)18-9-4-5-10-19(18)21/h4-12,14,22H,3,13H2,1-2H3.
What are the key properties of 1-[1-(3-ethylsulfonylphenyl)sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine?
1-[1-(3-ethylsulfonylphenyl)sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine has a molecular weight of 436.53 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-ethylsulfonylphenyl)sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 66925049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).