4-fluoro-5-[hydroxy-(2,3,4-trifluoroanilino)methyl]-1-methyl-N-propan-2-ylpyrrole-3-sulfonamide

C15H17F4N3O3S — CID 134233573

IUPAC4-fluoro-5-[hydroxy-(2,3,4-trifluoroanilino)methyl]-1-methyl-N-propan-2-ylpyrrole-3-sulfonamide
SMILESCC(C)NS(=O)(=O)c1cn(C)c(C(O)Nc2ccc(F)c(F)c2F)c1F
InChIInChI=1S/C15H17F4N3O3S/c1-7(2)21-26(24,25)10-6-22(3)14(13(10)19)15(23)20-9-5-4-8(16)11(17)12(9)18/h4-7,15,20-21,23H,1-3H3
InChIKeyFVGDEGZEEDLOCT-UHFFFAOYSA-N
MW395.38 g/mol
LogP2.37
Rot. Bonds6

About 4-fluoro-5-[hydroxy-(2,3,4-trifluoroanilino)methyl]-1-methyl-N-propan-2-ylpyrrole-3-sulfonamide

4-fluoro-5-[hydroxy-(2,3,4-trifluoroanilino)methyl]-1-methyl-N-propan-2-ylpyrrole-3-sulfonamide (PubChem CID 134233573) has the molecular formula C15H17F4N3O3S and a molecular weight of 395.38 g/mol. Its IUPAC name is 4-fluoro-5-[hydroxy-(2,3,4-trifluoroanilino)methyl]-1-methyl-N-propan-2-ylpyrrole-3-sulfonamide.

Molecular Properties

Compound Name4-fluoro-5-[hydroxy-(2,3,4-trifluoroanilino)methyl]-1-methyl-N-propan-2-ylpyrrole-3-sulfonamide
PubChem CID134233573
Molecular FormulaC15H17F4N3O3S
Molecular Weight395.38 g/mol
Exact Mass395.09
IUPAC Name4-fluoro-5-[hydroxy-(2,3,4-trifluoroanilino)methyl]-1-methyl-N-propan-2-ylpyrrole-3-sulfonamide
SMILESCC(C)NS(=O)(=O)c1cn(C)c(C(O)Nc2ccc(F)c(F)c2F)c1F
InChIInChI=1S/C15H17F4N3O3S/c1-7(2)21-26(24,25)10-6-22(3)14(13(10)19)15(23)20-9-5-4-8(16)11(17)12(9)18/h4-7,15,20-21,23H,1-3H3
InChIKeyFVGDEGZEEDLOCT-UHFFFAOYSA-N
XLogP2.37
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-[hydroxy-(2,3,4-trifluoroanilino)methyl]-1-methyl-N-propan-2-ylpyrrole-3-sulfonamide?
The IUPAC name of 4-fluoro-5-[hydroxy-(2,3,4-trifluoroanilino)methyl]-1-methyl-N-propan-2-ylpyrrole-3-sulfonamide (CID 134233573) is 4-fluoro-5-[hydroxy-(2,3,4-trifluoroanilino)methyl]-1-methyl-N-propan-2-ylpyrrole-3-sulfonamide.
What is the SMILES notation for 4-fluoro-5-[hydroxy-(2,3,4-trifluoroanilino)methyl]-1-methyl-N-propan-2-ylpyrrole-3-sulfonamide?
The canonical SMILES for 4-fluoro-5-[hydroxy-(2,3,4-trifluoroanilino)methyl]-1-methyl-N-propan-2-ylpyrrole-3-sulfonamide is CC(C)NS(=O)(=O)c1cn(C)c(C(O)Nc2ccc(F)c(F)c2F)c1F.
What is the InChIKey of 4-fluoro-5-[hydroxy-(2,3,4-trifluoroanilino)methyl]-1-methyl-N-propan-2-ylpyrrole-3-sulfonamide?
The InChIKey is FVGDEGZEEDLOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F4N3O3S/c1-7(2)21-26(24,25)10-6-22(3)14(13(10)19)15(23)20-9-5-4-8(16)11(17)12(9)18/h4-7,15,20-21,23H,1-3H3.
What are the key properties of 4-fluoro-5-[hydroxy-(2,3,4-trifluoroanilino)methyl]-1-methyl-N-propan-2-ylpyrrole-3-sulfonamide?
4-fluoro-5-[hydroxy-(2,3,4-trifluoroanilino)methyl]-1-methyl-N-propan-2-ylpyrrole-3-sulfonamide has a molecular weight of 395.38 g/mol, XLogP of 2.37, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-[hydroxy-(2,3,4-trifluoroanilino)methyl]-1-methyl-N-propan-2-ylpyrrole-3-sulfonamide is sourced from PubChem (CID 134233573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).