1-[1-[3-(3-fluoro-5-methoxyphenyl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine

C25H22F2N2O3S — CID 167310344

IUPAC1-[1-[3-(3-fluoro-5-methoxyphenyl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(-c3cc(F)cc(OC)c3)c2)c1
InChIInChI=1S/C25H22F2N2O3S/c1-28-15-17-10-25(23-8-3-4-9-24(23)27)29(16-17)33(30,31)22-7-5-6-18(13-22)19-11-20(26)14-21(12-19)32-2/h3-14,16,28H,15H2,1-2H3
InChIKeyAJEDZZQSBVZNPX-UHFFFAOYSA-N
MW468.53 g/mol
LogP5.07
Rot. Bonds7

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

1-[1-[3-(3-fluoro-5-methoxyphenyl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine (PubChem CID 167310344) has the molecular formula C25H22F2N2O3S and a molecular weight of 468.53 g/mol. Its IUPAC name is 1-[1-[3-(3-fluoro-5-methoxyphenyl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-[3-(3-fluoro-5-methoxyphenyl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine
PubChem CID167310344
Molecular FormulaC25H22F2N2O3S
Molecular Weight468.53 g/mol
Exact Mass468.13
IUPAC Name1-[1-[3-(3-fluoro-5-methoxyphenyl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(-c3cc(F)cc(OC)c3)c2)c1
InChIInChI=1S/C25H22F2N2O3S/c1-28-15-17-10-25(23-8-3-4-9-24(23)27)29(16-17)33(30,31)22-7-5-6-18(13-22)19-11-20(26)14-21(12-19)32-2/h3-14,16,28H,15H2,1-2H3
InChIKeyAJEDZZQSBVZNPX-UHFFFAOYSA-N
XLogP5.07
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.53
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(2-fluorophenyl)-1-[3-[3-(trifluoromethoxy)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 167310301
1-[5-(2-fluorophenyl)-1-[3-(5-fluoro-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 167310389
1-[1-[3-(3,4-dimethoxythiophen-2-yl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine;hydrochloride
CID 175421721
1-[5-(2-fluorophenyl)-1-[3-[5-(1,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 175421640
3-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]-N-methylpropan-1-amine
CID 134166389
3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenol
CID 90168780
2-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]acetamide
CID 74762996
N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-N-methylmethanesulfonamide
CID 175590494
1-[5-(2-fluorophenyl)-1-(1-oxidopyridin-1-ium-3-yl)sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 163197631
1-[5-(2,4-difluorophenyl)-1-(4-methoxyphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 66924833
1-[5-(2-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 167310393
tert-butyl N-[3-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]propyl]carbamate
CID 167299028

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(3-fluoro-5-methoxyphenyl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-[3-(3-fluoro-5-methoxyphenyl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine (CID 167310344) is 1-[1-[3-(3-fluoro-5-methoxyphenyl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-[3-(3-fluoro-5-methoxyphenyl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-[3-(3-fluoro-5-methoxyphenyl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine is CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(-c3cc(F)cc(OC)c3)c2)c1.
What is the InChIKey of 1-[1-[3-(3-fluoro-5-methoxyphenyl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine?
The InChIKey is AJEDZZQSBVZNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N2O3S/c1-28-15-17-10-25(23-8-3-4-9-24(23)27)29(16-17)33(30,31)22-7-5-6-18(13-22)19-11-20(26)14-21(12-19)32-2/h3-14,16,28H,15H2,1-2H3.
What are the key properties of 1-[1-[3-(3-fluoro-5-methoxyphenyl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine?
1-[1-[3-(3-fluoro-5-methoxyphenyl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine has a molecular weight of 468.53 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(3-fluoro-5-methoxyphenyl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 167310344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).