N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-1-methylpyrrolidine-2-carboxamide

C24H27FN4O3S — CID 167299051

IUPACN-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-1-methylpyrrolidine-2-carboxamide
SMILESCNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(NC(=O)C3CCCN3C)c2)c1
InChIInChI=1S/C24H27FN4O3S/c1-26-15-17-13-23(20-9-3-4-10-21(20)25)29(16-17)33(31,32)19-8-5-7-18(14-19)27-24(30)22-11-6-12-28(22)2/h3-5,7-10,13-14,16,22,26H,6,11-12,15H2,1-2H3,(H,27,30)
InChIKeyZXPYJSGULMBUAX-UHFFFAOYSA-N
MW470.57 g/mol
LogP3.28
Rot. Bonds7

About N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-1-methylpyrrolidine-2-carboxamide

N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-1-methylpyrrolidine-2-carboxamide (PubChem CID 167299051) has the molecular formula C24H27FN4O3S and a molecular weight of 470.57 g/mol. Its IUPAC name is N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-1-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-1-methylpyrrolidine-2-carboxamide
PubChem CID167299051
Molecular FormulaC24H27FN4O3S
Molecular Weight470.57 g/mol
Exact Mass470.18
IUPAC NameN-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-1-methylpyrrolidine-2-carboxamide
SMILESCNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(NC(=O)C3CCCN3C)c2)c1
InChIInChI=1S/C24H27FN4O3S/c1-26-15-17-13-23(20-9-3-4-10-21(20)25)29(16-17)33(31,32)19-8-5-7-18(14-19)27-24(30)22-11-6-12-28(22)2/h3-5,7-10,13-14,16,22,26H,6,11-12,15H2,1-2H3,(H,27,30)
InChIKeyZXPYJSGULMBUAX-UHFFFAOYSA-N
XLogP3.28
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(cyclopropylsulfamoyl)-3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylaniline;hydrochloride
CID 171614470
(2S)-2-amino-N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-3-phenylpropanamide
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3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenol
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3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonyl-N-(oxetan-2-ylmethyl)aniline
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1-[5-(2-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine
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2-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]acetamide
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3-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]-N-methylpropan-1-amine
CID 134166389
1-[1-[3-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine
CID 167310347
1-[5-(2-fluorophenyl)-1-(1-oxidopyridin-1-ium-3-yl)sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 163197631
1-[5-(2-fluorophenyl)-1-[3-[3-(trifluoromethoxy)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine
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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-1-methylpyrrolidine-2-carboxamide?
The IUPAC name of N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-1-methylpyrrolidine-2-carboxamide (CID 167299051) is N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-1-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-1-methylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-1-methylpyrrolidine-2-carboxamide is CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(NC(=O)C3CCCN3C)c2)c1.
What is the InChIKey of N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-1-methylpyrrolidine-2-carboxamide?
The InChIKey is ZXPYJSGULMBUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O3S/c1-26-15-17-13-23(20-9-3-4-10-21(20)25)29(16-17)33(31,32)19-8-5-7-18(14-19)27-24(30)22-11-6-12-28(22)2/h3-5,7-10,13-14,16,22,26H,6,11-12,15H2,1-2H3,(H,27,30).
What are the key properties of N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-1-methylpyrrolidine-2-carboxamide?
N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-1-methylpyrrolidine-2-carboxamide has a molecular weight of 470.57 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-1-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 167299051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).