1-[5-(2-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine

C23H27FN4O2S — CID 167310393

IUPAC1-[5-(2-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(N3CCN(C)CC3)c2)c1
InChIInChI=1S/C23H27FN4O2S/c1-25-16-18-14-23(21-8-3-4-9-22(21)24)28(17-18)31(29,30)20-7-5-6-19(15-20)27-12-10-26(2)11-13-27/h3-9,14-15,17,25H,10-13,16H2,1-2H3
InChIKeyUTCJVSYEYUDELV-UHFFFAOYSA-N
MW442.56 g/mol
LogP3.00
Rot. Bonds6

About 1-[5-(2-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine

1-[5-(2-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine (PubChem CID 167310393) has the molecular formula C23H27FN4O2S and a molecular weight of 442.56 g/mol. Its IUPAC name is 1-[5-(2-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-(2-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine
PubChem CID167310393
Molecular FormulaC23H27FN4O2S
Molecular Weight442.56 g/mol
Exact Mass442.18
IUPAC Name1-[5-(2-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(N3CCN(C)CC3)c2)c1
InChIInChI=1S/C23H27FN4O2S/c1-25-16-18-14-23(21-8-3-4-9-22(21)24)28(17-18)31(29,30)20-7-5-6-19(15-20)27-12-10-26(2)11-13-27/h3-9,14-15,17,25H,10-13,16H2,1-2H3
InChIKeyUTCJVSYEYUDELV-UHFFFAOYSA-N
XLogP3.00
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenol
CID 90168780
N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-N-methylmethanesulfonamide
CID 175590494
ethane;3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonyl-N-(2-morpholin-4-ylethyl)aniline
CID 145128048
1-[5-(2-fluorophenyl)-1-(1-oxidopyridin-1-ium-3-yl)sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 163197631
3-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]-N-methylpropan-1-amine
CID 134166389
N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-1-methylpyrrolidine-2-carboxamide
CID 167299051
1-[5-(2-fluorophenyl)-1-[3-(5-fluoro-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 167310389
N-(cyclopropylsulfamoyl)-3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylaniline;hydrochloride
CID 171614470
2-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]acetamide
CID 74762996
1-[5-(2-fluorophenyl)-1-[3-[3-(trifluoromethoxy)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 167310301
3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonyl-N-(oxetan-2-ylmethyl)aniline
CID 167299083
N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-N-methylmorpholine-4-sulfonamide;hydrochloride
CID 171614426

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-(2-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine (CID 167310393) is 1-[5-(2-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-(2-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-(2-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine is CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(N3CCN(C)CC3)c2)c1.
What is the InChIKey of 1-[5-(2-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine?
The InChIKey is UTCJVSYEYUDELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O2S/c1-25-16-18-14-23(21-8-3-4-9-22(21)24)28(17-18)31(29,30)20-7-5-6-19(15-20)27-12-10-26(2)11-13-27/h3-9,14-15,17,25H,10-13,16H2,1-2H3.
What are the key properties of 1-[5-(2-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine?
1-[5-(2-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine has a molecular weight of 442.56 g/mol, XLogP of 3.00, 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-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 167310393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).