3-[5-(2,4-difluorobenzoyl)-1-methylpyrrol-2-yl]-2-hydroxy-2-phenylpropane-1-sulfonamide

C21H20F2N2O4S — CID 67611432

IUPAC3-[5-(2,4-difluorobenzoyl)-1-methylpyrrol-2-yl]-2-hydroxy-2-phenylpropane-1-sulfonamide
SMILESCn1c(CC(O)(CS(N)(=O)=O)c2ccccc2)ccc1C(=O)c1ccc(F)cc1F
InChIInChI=1S/C21H20F2N2O4S/c1-25-16(8-10-19(25)20(26)17-9-7-15(22)11-18(17)23)12-21(27,13-30(24,28)29)14-5-3-2-4-6-14/h2-11,27H,12-13H2,1H3,(H2,24,28,29)
InChIKeyUMTVZZLFIYBFMO-UHFFFAOYSA-N
MW434.46 g/mol
LogP2.25
Rot. Bonds7

About 3-[5-(2,4-difluorobenzoyl)-1-methylpyrrol-2-yl]-2-hydroxy-2-phenylpropane-1-sulfonamide

3-[5-(2,4-difluorobenzoyl)-1-methylpyrrol-2-yl]-2-hydroxy-2-phenylpropane-1-sulfonamide (PubChem CID 67611432) has the molecular formula C21H20F2N2O4S and a molecular weight of 434.46 g/mol. Its IUPAC name is 3-[5-(2,4-difluorobenzoyl)-1-methylpyrrol-2-yl]-2-hydroxy-2-phenylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-[5-(2,4-difluorobenzoyl)-1-methylpyrrol-2-yl]-2-hydroxy-2-phenylpropane-1-sulfonamide
PubChem CID67611432
Molecular FormulaC21H20F2N2O4S
Molecular Weight434.46 g/mol
Exact Mass434.11
IUPAC Name3-[5-(2,4-difluorobenzoyl)-1-methylpyrrol-2-yl]-2-hydroxy-2-phenylpropane-1-sulfonamide
SMILESCn1c(CC(O)(CS(N)(=O)=O)c2ccccc2)ccc1C(=O)c1ccc(F)cc1F
InChIInChI=1S/C21H20F2N2O4S/c1-25-16(8-10-19(25)20(26)17-9-7-15(22)11-18(17)23)12-21(27,13-30(24,28)29)14-5-3-2-4-6-14/h2-11,27H,12-13H2,1H3,(H2,24,28,29)
InChIKeyUMTVZZLFIYBFMO-UHFFFAOYSA-N
XLogP2.25
TPSA102.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,4-difluorobenzoyl)-1-methylpyrrol-2-yl]-2-hydroxy-2-phenylpropane-1-sulfonamide?
The IUPAC name of 3-[5-(2,4-difluorobenzoyl)-1-methylpyrrol-2-yl]-2-hydroxy-2-phenylpropane-1-sulfonamide (CID 67611432) is 3-[5-(2,4-difluorobenzoyl)-1-methylpyrrol-2-yl]-2-hydroxy-2-phenylpropane-1-sulfonamide.
What is the SMILES notation for 3-[5-(2,4-difluorobenzoyl)-1-methylpyrrol-2-yl]-2-hydroxy-2-phenylpropane-1-sulfonamide?
The canonical SMILES for 3-[5-(2,4-difluorobenzoyl)-1-methylpyrrol-2-yl]-2-hydroxy-2-phenylpropane-1-sulfonamide is Cn1c(CC(O)(CS(N)(=O)=O)c2ccccc2)ccc1C(=O)c1ccc(F)cc1F.
What is the InChIKey of 3-[5-(2,4-difluorobenzoyl)-1-methylpyrrol-2-yl]-2-hydroxy-2-phenylpropane-1-sulfonamide?
The InChIKey is UMTVZZLFIYBFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O4S/c1-25-16(8-10-19(25)20(26)17-9-7-15(22)11-18(17)23)12-21(27,13-30(24,28)29)14-5-3-2-4-6-14/h2-11,27H,12-13H2,1H3,(H2,24,28,29).
What are the key properties of 3-[5-(2,4-difluorobenzoyl)-1-methylpyrrol-2-yl]-2-hydroxy-2-phenylpropane-1-sulfonamide?
3-[5-(2,4-difluorobenzoyl)-1-methylpyrrol-2-yl]-2-hydroxy-2-phenylpropane-1-sulfonamide has a molecular weight of 434.46 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,4-difluorobenzoyl)-1-methylpyrrol-2-yl]-2-hydroxy-2-phenylpropane-1-sulfonamide is sourced from PubChem (CID 67611432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).