3-chloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxy-5-propanoylbenzenesulfonamide

C21H16ClF2NO4S — CID 146545873

IUPAC3-chloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxy-5-propanoylbenzenesulfonamide
SMILESCCC(=O)c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3ccccc3)c(F)cc2F)c1
InChIInChI=1S/C21H16ClF2NO4S/c1-2-19(26)13-8-15(22)21(27)20(9-13)30(28,29)25-18-10-14(16(23)11-17(18)24)12-6-4-3-5-7-12/h3-11,25,27H,2H2,1H3
InChIKeyYQIDMLGBYIUHDC-UHFFFAOYSA-N
MW451.88 g/mol
LogP5.38
Rot. Bonds6

About 3-chloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxy-5-propanoylbenzenesulfonamide

3-chloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxy-5-propanoylbenzenesulfonamide (PubChem CID 146545873) has the molecular formula C21H16ClF2NO4S and a molecular weight of 451.88 g/mol. Its IUPAC name is 3-chloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxy-5-propanoylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxy-5-propanoylbenzenesulfonamide
PubChem CID146545873
Molecular FormulaC21H16ClF2NO4S
Molecular Weight451.88 g/mol
Exact Mass451.05
IUPAC Name3-chloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxy-5-propanoylbenzenesulfonamide
SMILESCCC(=O)c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3ccccc3)c(F)cc2F)c1
InChIInChI=1S/C21H16ClF2NO4S/c1-2-19(26)13-8-15(22)21(27)20(9-13)30(28,29)25-18-10-14(16(23)11-17(18)24)12-6-4-3-5-7-12/h3-11,25,27H,2H2,1H3
InChIKeyYQIDMLGBYIUHDC-UHFFFAOYSA-N
XLogP5.38
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.88
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Ndi-091143
CID 137796782
3-chloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxy-5-(trifluoromethyl)benzenesulfonamide
CID 146545724
3-[[5-(1-Benzothiophen-2-yl)-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-hydroxybenzoic acid
CID 146545726
Methyl 3-chloro-5-[(5-cyclopropyl-2,4-difluorophenyl)sulfamoyl]-4-hydroxybenzoate
CID 146545729
Methyl 3-chloro-5-[(2,4-difluoro-5-propan-2-ylphenyl)sulfamoyl]-4-hydroxybenzoate
CID 146545738
3-chloro-5-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]-4-hydroxy-N-methoxy-N-methylbenzamide
CID 146545746
3-chloro-N-(2,4-difluoro-5-phenylphenyl)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-hydroxybenzenesulfonamide
CID 146545755
3-chloro-N-(2-fluoro-5-phenylphenyl)-2-hydroxy-5-[(3R)-3-methoxypyrrolidine-1-carbonyl]benzenesulfonamide
CID 146545766
3-chloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxy-5-methylbenzenesulfonamide
CID 146545790
Methyl 3-chloro-5-[(2-fluoro-5-phenylphenyl)sulfamoyl]-4-propanoyloxybenzoate
CID 146545808
3-chloro-N-(5-cyclopropyl-2,4-difluorophenyl)-5-(3-fluoroazetidine-1-carbonyl)-2-hydroxybenzenesulfonamide
CID 146545815
5-(azetidine-1-carbonyl)-3-chloro-N-(2,3-difluoro-5-phenylphenyl)-2-hydroxybenzenesulfonamide
CID 146545822

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxy-5-propanoylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxy-5-propanoylbenzenesulfonamide (CID 146545873) is 3-chloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxy-5-propanoylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxy-5-propanoylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxy-5-propanoylbenzenesulfonamide is CCC(=O)c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3ccccc3)c(F)cc2F)c1.
What is the InChIKey of 3-chloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxy-5-propanoylbenzenesulfonamide?
The InChIKey is YQIDMLGBYIUHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2NO4S/c1-2-19(26)13-8-15(22)21(27)20(9-13)30(28,29)25-18-10-14(16(23)11-17(18)24)12-6-4-3-5-7-12/h3-11,25,27H,2H2,1H3.
What are the key properties of 3-chloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxy-5-propanoylbenzenesulfonamide?
3-chloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxy-5-propanoylbenzenesulfonamide has a molecular weight of 451.88 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxy-5-propanoylbenzenesulfonamide is sourced from PubChem (CID 146545873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).