5-(azetidin-1-ylmethyl)-3-chloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxybenzenesulfonamide

C22H19ClF2N2O3S — CID 146545970

IUPAC5-(azetidin-1-ylmethyl)-3-chloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxybenzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccccc2)c(F)cc1F)c1cc(CN2CCC2)cc(Cl)c1O
InChIInChI=1S/C22H19ClF2N2O3S/c23-17-9-14(13-27-7-4-8-27)10-21(22(17)28)31(29,30)26-20-11-16(18(24)12-19(20)25)15-5-2-1-3-6-15/h1-3,5-6,9-12,26,28H,4,7-8,13H2
InChIKeyHPJHBHBQNJEUEX-UHFFFAOYSA-N
MW464.92 g/mol
LogP5.00
Rot. Bonds6

About 5-(azetidin-1-ylmethyl)-3-chloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxybenzenesulfonamide

5-(azetidin-1-ylmethyl)-3-chloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxybenzenesulfonamide (PubChem CID 146545970) has the molecular formula C22H19ClF2N2O3S and a molecular weight of 464.92 g/mol. Its IUPAC name is 5-(azetidin-1-ylmethyl)-3-chloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxybenzenesulfonamide.

Molecular Properties

Compound Name5-(azetidin-1-ylmethyl)-3-chloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxybenzenesulfonamide
PubChem CID146545970
Molecular FormulaC22H19ClF2N2O3S
Molecular Weight464.92 g/mol
Exact Mass464.08
IUPAC Name5-(azetidin-1-ylmethyl)-3-chloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxybenzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccccc2)c(F)cc1F)c1cc(CN2CCC2)cc(Cl)c1O
InChIInChI=1S/C22H19ClF2N2O3S/c23-17-9-14(13-27-7-4-8-27)10-21(22(17)28)31(29,30)26-20-11-16(18(24)12-19(20)25)15-5-2-1-3-6-15/h1-3,5-6,9-12,26,28H,4,7-8,13H2
InChIKeyHPJHBHBQNJEUEX-UHFFFAOYSA-N
XLogP5.00
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.92
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxy-5-(trifluoromethyl)benzenesulfonamide
CID 146545724
3-chloro-N-(2,4-difluoro-5-phenylphenyl)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-hydroxybenzenesulfonamide
CID 146545755
3-chloro-5-cyano-N-(2-fluoro-5-phenylphenyl)-2-hydroxybenzenesulfonamide
CID 146545779
3-chloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxy-5-methylbenzenesulfonamide
CID 146545790
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
3-chloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxy-5-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 146545857
3-chloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxy-5-(hydroxymethyl)benzenesulfonamide
CID 146545869
3-chloro-N-(2,3-difluoro-5-phenylphenyl)-2-hydroxy-5-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 146545871
3-chloro-5-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]-4-hydroxy-N,N-dimethylbenzamide
CID 146545872
5-(azetidine-1-carbonyl)-3-chloro-N-(5-cyclopropyl-2,4-difluorophenyl)-2-hydroxybenzenesulfonamide
CID 146545888
5-(3-aminoazetidine-1-carbonyl)-3-chloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxybenzenesulfonamide
CID 146545900

Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-1-ylmethyl)-3-chloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxybenzenesulfonamide?
The IUPAC name of 5-(azetidin-1-ylmethyl)-3-chloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxybenzenesulfonamide (CID 146545970) is 5-(azetidin-1-ylmethyl)-3-chloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxybenzenesulfonamide.
What is the SMILES notation for 5-(azetidin-1-ylmethyl)-3-chloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxybenzenesulfonamide?
The canonical SMILES for 5-(azetidin-1-ylmethyl)-3-chloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxybenzenesulfonamide is O=S(=O)(Nc1cc(-c2ccccc2)c(F)cc1F)c1cc(CN2CCC2)cc(Cl)c1O.
What is the InChIKey of 5-(azetidin-1-ylmethyl)-3-chloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxybenzenesulfonamide?
The InChIKey is HPJHBHBQNJEUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N2O3S/c23-17-9-14(13-27-7-4-8-27)10-21(22(17)28)31(29,30)26-20-11-16(18(24)12-19(20)25)15-5-2-1-3-6-15/h1-3,5-6,9-12,26,28H,4,7-8,13H2.
What are the key properties of 5-(azetidin-1-ylmethyl)-3-chloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxybenzenesulfonamide?
5-(azetidin-1-ylmethyl)-3-chloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxybenzenesulfonamide has a molecular weight of 464.92 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-1-ylmethyl)-3-chloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxybenzenesulfonamide is sourced from PubChem (CID 146545970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).