2,4-difluoro-N-[4-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-4-oxobutyl]benzamide

C21H23F2N3O5S — CID 24596743

IUPAC2,4-difluoro-N-[4-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-4-oxobutyl]benzamide
SMILESO=C(CCCNC(=O)c1ccc(F)cc1F)Nc1cc(S(=O)(=O)N2CCCC2)ccc1O
InChIInChI=1S/C21H23F2N3O5S/c22-14-5-7-16(17(23)12-14)21(29)24-9-3-4-20(28)25-18-13-15(6-8-19(18)27)32(30,31)26-10-1-2-11-26/h5-8,12-13,27H,1-4,9-11H2,(H,24,29)(H,25,28)
InChIKeyJZLPIJLLKGXCMF-UHFFFAOYSA-N
MW467.49 g/mol
LogP2.60
Rot. Bonds8

About 2,4-difluoro-N-[4-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-4-oxobutyl]benzamide

2,4-difluoro-N-[4-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-4-oxobutyl]benzamide (PubChem CID 24596743) has the molecular formula C21H23F2N3O5S and a molecular weight of 467.49 g/mol. Its IUPAC name is 2,4-difluoro-N-[4-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-4-oxobutyl]benzamide.

Molecular Properties

Compound Name2,4-difluoro-N-[4-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-4-oxobutyl]benzamide
PubChem CID24596743
Molecular FormulaC21H23F2N3O5S
Molecular Weight467.49 g/mol
Exact Mass467.13
IUPAC Name2,4-difluoro-N-[4-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-4-oxobutyl]benzamide
SMILESO=C(CCCNC(=O)c1ccc(F)cc1F)Nc1cc(S(=O)(=O)N2CCCC2)ccc1O
InChIInChI=1S/C21H23F2N3O5S/c22-14-5-7-16(17(23)12-14)21(29)24-9-3-4-20(28)25-18-13-15(6-8-19(18)27)32(30,31)26-10-1-2-11-26/h5-8,12-13,27H,1-4,9-11H2,(H,24,29)(H,25,28)
InChIKeyJZLPIJLLKGXCMF-UHFFFAOYSA-N
XLogP2.60
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-[(4-fluorophenyl)sulfonylamino]-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 24540288
2,4-difluoro-N-[3-oxo-3-(3-piperidin-1-ylsulfonylanilino)propyl]benzamide
CID 30668165
2-bromo-4-fluoro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 29265094
2,4-difluoro-N-[3-oxo-3-[2-(4-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinyl]propyl]benzamide
CID 30485549
3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 29495929
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 51186069
2,4-difluoro-N-[4-(4-fluoro-2-methylanilino)-4-oxobutyl]benzamide
CID 30492931
2,4-difluoro-N-[3-(2-hydroxyanilino)-3-oxopropyl]benzamide
CID 51314532
N-[3-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 55649543
2,4-difluoro-N-[3-(2-methyl-5-methylsulfonylanilino)-3-oxopropyl]benzamide
CID 26811616
4-(4-ethylphenyl)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-oxobutanamide
CID 29264882
N-[4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide
CID 26418691

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[4-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-4-oxobutyl]benzamide?
The IUPAC name of 2,4-difluoro-N-[4-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-4-oxobutyl]benzamide (CID 24596743) is 2,4-difluoro-N-[4-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-4-oxobutyl]benzamide.
What is the SMILES notation for 2,4-difluoro-N-[4-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-4-oxobutyl]benzamide?
The canonical SMILES for 2,4-difluoro-N-[4-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-4-oxobutyl]benzamide is O=C(CCCNC(=O)c1ccc(F)cc1F)Nc1cc(S(=O)(=O)N2CCCC2)ccc1O.
What is the InChIKey of 2,4-difluoro-N-[4-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-4-oxobutyl]benzamide?
The InChIKey is JZLPIJLLKGXCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O5S/c22-14-5-7-16(17(23)12-14)21(29)24-9-3-4-20(28)25-18-13-15(6-8-19(18)27)32(30,31)26-10-1-2-11-26/h5-8,12-13,27H,1-4,9-11H2,(H,24,29)(H,25,28).
What are the key properties of 2,4-difluoro-N-[4-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-4-oxobutyl]benzamide?
2,4-difluoro-N-[4-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-4-oxobutyl]benzamide has a molecular weight of 467.49 g/mol, XLogP of 2.60, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[4-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-4-oxobutyl]benzamide is sourced from PubChem (CID 24596743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).