2-[[5-[2-(2-fluorophenyl)-4-methylpyrrol-1-yl]sulfonyl-3-pyridinyl]sulfanyl]-1-(methylamino)ethanol

C19H20FN3O3S2 — CID 175482037

IUPAC2-[[5-[2-(2-fluorophenyl)-4-methylpyrrol-1-yl]sulfonyl-3-pyridinyl]sulfanyl]-1-(methylamino)ethanol
SMILESCNC(O)CSc1cncc(S(=O)(=O)n2cc(C)cc2-c2ccccc2F)c1
InChIInChI=1S/C19H20FN3O3S2/c1-13-7-18(16-5-3-4-6-17(16)20)23(11-13)28(25,26)15-8-14(9-22-10-15)27-12-19(24)21-2/h3-11,19,21,24H,12H2,1-2H3
InChIKeyYYVGQFUMZONZEH-UHFFFAOYSA-N
MW421.52 g/mol
LogP2.86
Rot. Bonds7

About 2-[[5-[2-(2-fluorophenyl)-4-methylpyrrol-1-yl]sulfonyl-3-pyridinyl]sulfanyl]-1-(methylamino)ethanol

2-[[5-[2-(2-fluorophenyl)-4-methylpyrrol-1-yl]sulfonyl-3-pyridinyl]sulfanyl]-1-(methylamino)ethanol (PubChem CID 175482037) has the molecular formula C19H20FN3O3S2 and a molecular weight of 421.52 g/mol. Its IUPAC name is 2-[[5-[2-(2-fluorophenyl)-4-methylpyrrol-1-yl]sulfonyl-3-pyridinyl]sulfanyl]-1-(methylamino)ethanol.

Molecular Properties

Compound Name2-[[5-[2-(2-fluorophenyl)-4-methylpyrrol-1-yl]sulfonyl-3-pyridinyl]sulfanyl]-1-(methylamino)ethanol
PubChem CID175482037
Molecular FormulaC19H20FN3O3S2
Molecular Weight421.52 g/mol
Exact Mass421.09
IUPAC Name2-[[5-[2-(2-fluorophenyl)-4-methylpyrrol-1-yl]sulfonyl-3-pyridinyl]sulfanyl]-1-(methylamino)ethanol
SMILESCNC(O)CSc1cncc(S(=O)(=O)n2cc(C)cc2-c2ccccc2F)c1
InChIInChI=1S/C19H20FN3O3S2/c1-13-7-18(16-5-3-4-6-17(16)20)23(11-13)28(25,26)15-8-14(9-22-10-15)27-12-19(24)21-2/h3-11,19,21,24H,12H2,1-2H3
InChIKeyYYVGQFUMZONZEH-UHFFFAOYSA-N
XLogP2.86
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl N-[1-[5-(2-fluorophenyl)-1-[3-[2-hydroxy-2-(methylamino)ethyl]sulfanylphenyl]sulfonylpyrrol-3-yl]-2,2-dimethylpropyl]carbamate
CID 166463353
1-(benzenesulfonyl)-2-(2-fluorophenyl)-4-methylpyrrole
CID 175170999
3-[3-[2-(2-fluorophenyl)-4-methylpyrrol-1-yl]sulfonylphenyl]-5-methylsulfonylpyridine
CID 175421654
N-[1-[[5-(difluoromethylsulfanyl)-3-pyridinyl]sulfonyl]-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylformamide
CID 166463332
N-[5-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonyl-3-pyridinyl]methanesulfonamide
CID 175590529
N-[5-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonyl-3-pyridinyl]-N-methylmethanesulfonamide;hydrochloride
CID 171614405
5-(2-fluorophenyl)-N-methyl-1-[(5-thiophen-3-yl-3-pyridinyl)sulfonyl]pyrrole-3-carboxamide
CID 175592292
4-[3-fluoro-5-[2-(2-fluorophenyl)-4-methylpyrrol-1-yl]sulfonylphenyl]-1-methylpyrazole
CID 175421631
1-[5-(2-fluorophenyl)-1-[3-(5-fluoro-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 167310389
5-(2-fluorophenyl)-1-[[5-(3-methoxypropoxy)-3-pyridinyl]sulfonyl]pyrrole-3-carbaldehyde
CID 166463351
2-(2-fluorophenyl)-1-[3-(3-methoxypropoxy)phenyl]sulfonyl-4-methylpyrrole
CID 175482042
1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N,N-dimethylmethanamine;hydrochloride
CID 175666290

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(2-fluorophenyl)-4-methylpyrrol-1-yl]sulfonyl-3-pyridinyl]sulfanyl]-1-(methylamino)ethanol?
The IUPAC name of 2-[[5-[2-(2-fluorophenyl)-4-methylpyrrol-1-yl]sulfonyl-3-pyridinyl]sulfanyl]-1-(methylamino)ethanol (CID 175482037) is 2-[[5-[2-(2-fluorophenyl)-4-methylpyrrol-1-yl]sulfonyl-3-pyridinyl]sulfanyl]-1-(methylamino)ethanol.
What is the SMILES notation for 2-[[5-[2-(2-fluorophenyl)-4-methylpyrrol-1-yl]sulfonyl-3-pyridinyl]sulfanyl]-1-(methylamino)ethanol?
The canonical SMILES for 2-[[5-[2-(2-fluorophenyl)-4-methylpyrrol-1-yl]sulfonyl-3-pyridinyl]sulfanyl]-1-(methylamino)ethanol is CNC(O)CSc1cncc(S(=O)(=O)n2cc(C)cc2-c2ccccc2F)c1.
What is the InChIKey of 2-[[5-[2-(2-fluorophenyl)-4-methylpyrrol-1-yl]sulfonyl-3-pyridinyl]sulfanyl]-1-(methylamino)ethanol?
The InChIKey is YYVGQFUMZONZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O3S2/c1-13-7-18(16-5-3-4-6-17(16)20)23(11-13)28(25,26)15-8-14(9-22-10-15)27-12-19(24)21-2/h3-11,19,21,24H,12H2,1-2H3.
What are the key properties of 2-[[5-[2-(2-fluorophenyl)-4-methylpyrrol-1-yl]sulfonyl-3-pyridinyl]sulfanyl]-1-(methylamino)ethanol?
2-[[5-[2-(2-fluorophenyl)-4-methylpyrrol-1-yl]sulfonyl-3-pyridinyl]sulfanyl]-1-(methylamino)ethanol has a molecular weight of 421.52 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-(2-fluorophenyl)-4-methylpyrrol-1-yl]sulfonyl-3-pyridinyl]sulfanyl]-1-(methylamino)ethanol is sourced from PubChem (CID 175482037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).