3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonyl-N-(oxetan-2-ylmethyl)aniline

C22H24FN3O3S — CID 167299083

IUPAC3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonyl-N-(oxetan-2-ylmethyl)aniline
SMILESCNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(NCC3CCO3)c2)c1
InChIInChI=1S/C22H24FN3O3S/c1-24-13-16-11-22(20-7-2-3-8-21(20)23)26(15-16)30(27,28)19-6-4-5-17(12-19)25-14-18-9-10-29-18/h2-8,11-12,15,18,24-25H,9-10,13-14H2,1H3
InChIKeyGPWHEFYUSRTDDR-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.45
Rot. Bonds8

About 3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonyl-N-(oxetan-2-ylmethyl)aniline

3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonyl-N-(oxetan-2-ylmethyl)aniline (PubChem CID 167299083) has the molecular formula C22H24FN3O3S and a molecular weight of 429.52 g/mol. Its IUPAC name is 3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonyl-N-(oxetan-2-ylmethyl)aniline.

Molecular Properties

Compound Name3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonyl-N-(oxetan-2-ylmethyl)aniline
PubChem CID167299083
Molecular FormulaC22H24FN3O3S
Molecular Weight429.52 g/mol
Exact Mass429.15
IUPAC Name3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonyl-N-(oxetan-2-ylmethyl)aniline
SMILESCNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(NCC3CCO3)c2)c1
InChIInChI=1S/C22H24FN3O3S/c1-24-13-16-11-22(20-7-2-3-8-21(20)23)26(15-16)30(27,28)19-6-4-5-17(12-19)25-14-18-9-10-29-18/h2-8,11-12,15,18,24-25H,9-10,13-14H2,1H3
InChIKeyGPWHEFYUSRTDDR-UHFFFAOYSA-N
XLogP3.45
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethane;3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonyl-N-(2-morpholin-4-ylethyl)aniline
CID 145128048
N-(cyclopropylsulfamoyl)-3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylaniline;hydrochloride
CID 171614470
3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenol
CID 90168780
1-[1-[3-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine
CID 167310347
N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-1-methylpyrrolidine-2-carboxamide
CID 167299051
1-[5-(2-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 167310393
N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-N-methylmethanesulfonamide
CID 175590494
(2S)-2-amino-N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-3-phenylpropanamide
CID 167299072
1-[5-(2-fluorophenyl)-1-(1-oxidopyridin-1-ium-3-yl)sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 163197631
N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-N-methylmorpholine-4-sulfonamide;hydrochloride
CID 171614426
(2S)-2-amino-N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-3-phenylpropanamide;dihydrochloride
CID 175482043
3-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]-N-methylpropan-1-amine
CID 134166389

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonyl-N-(oxetan-2-ylmethyl)aniline?
The IUPAC name of 3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonyl-N-(oxetan-2-ylmethyl)aniline (CID 167299083) is 3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonyl-N-(oxetan-2-ylmethyl)aniline.
What is the SMILES notation for 3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonyl-N-(oxetan-2-ylmethyl)aniline?
The canonical SMILES for 3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonyl-N-(oxetan-2-ylmethyl)aniline is CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(NCC3CCO3)c2)c1.
What is the InChIKey of 3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonyl-N-(oxetan-2-ylmethyl)aniline?
The InChIKey is GPWHEFYUSRTDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3S/c1-24-13-16-11-22(20-7-2-3-8-21(20)23)26(15-16)30(27,28)19-6-4-5-17(12-19)25-14-18-9-10-29-18/h2-8,11-12,15,18,24-25H,9-10,13-14H2,1H3.
What are the key properties of 3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonyl-N-(oxetan-2-ylmethyl)aniline?
3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonyl-N-(oxetan-2-ylmethyl)aniline has a molecular weight of 429.52 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonyl-N-(oxetan-2-ylmethyl)aniline is sourced from PubChem (CID 167299083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).