2-chloro-6-fluoro-N-[1-(2-methoxy-5-methylphenyl)sulfonyl-2,3-dihydroindazol-6-yl]benzamide

C22H19ClFN3O4S — CID 69282260

IUPAC2-chloro-6-fluoro-N-[1-(2-methoxy-5-methylphenyl)sulfonyl-2,3-dihydroindazol-6-yl]benzamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N1NCc2ccc(NC(=O)c3c(F)cccc3Cl)cc21
InChIInChI=1S/C22H19ClFN3O4S/c1-13-6-9-19(31-2)20(10-13)32(29,30)27-18-11-15(8-7-14(18)12-25-27)26-22(28)21-16(23)4-3-5-17(21)24/h3-11,25H,12H2,1-2H3,(H,26,28)
InChIKeyAKULHHJGTUKLAN-UHFFFAOYSA-N
MW475.93 g/mol
LogP4.26
Rot. Bonds5

About 2-chloro-6-fluoro-N-[1-(2-methoxy-5-methylphenyl)sulfonyl-2,3-dihydroindazol-6-yl]benzamide

2-chloro-6-fluoro-N-[1-(2-methoxy-5-methylphenyl)sulfonyl-2,3-dihydroindazol-6-yl]benzamide (PubChem CID 69282260) has the molecular formula C22H19ClFN3O4S and a molecular weight of 475.93 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N-[1-(2-methoxy-5-methylphenyl)sulfonyl-2,3-dihydroindazol-6-yl]benzamide.

Molecular Properties

Compound Name2-chloro-6-fluoro-N-[1-(2-methoxy-5-methylphenyl)sulfonyl-2,3-dihydroindazol-6-yl]benzamide
PubChem CID69282260
Molecular FormulaC22H19ClFN3O4S
Molecular Weight475.93 g/mol
Exact Mass475.08
IUPAC Name2-chloro-6-fluoro-N-[1-(2-methoxy-5-methylphenyl)sulfonyl-2,3-dihydroindazol-6-yl]benzamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N1NCc2ccc(NC(=O)c3c(F)cccc3Cl)cc21
InChIInChI=1S/C22H19ClFN3O4S/c1-13-6-9-19(31-2)20(10-13)32(29,30)27-18-11-15(8-7-14(18)12-25-27)26-22(28)21-16(23)4-3-5-17(21)24/h3-11,25H,12H2,1-2H3,(H,26,28)
InChIKeyAKULHHJGTUKLAN-UHFFFAOYSA-N
XLogP4.26
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.93
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-N-[1-(2-methoxy-5-methylphenyl)sulfonyl-2,3-dihydroindazol-6-yl]benzamide?
The IUPAC name of 2-chloro-6-fluoro-N-[1-(2-methoxy-5-methylphenyl)sulfonyl-2,3-dihydroindazol-6-yl]benzamide (CID 69282260) is 2-chloro-6-fluoro-N-[1-(2-methoxy-5-methylphenyl)sulfonyl-2,3-dihydroindazol-6-yl]benzamide.
What is the SMILES notation for 2-chloro-6-fluoro-N-[1-(2-methoxy-5-methylphenyl)sulfonyl-2,3-dihydroindazol-6-yl]benzamide?
The canonical SMILES for 2-chloro-6-fluoro-N-[1-(2-methoxy-5-methylphenyl)sulfonyl-2,3-dihydroindazol-6-yl]benzamide is COc1ccc(C)cc1S(=O)(=O)N1NCc2ccc(NC(=O)c3c(F)cccc3Cl)cc21.
What is the InChIKey of 2-chloro-6-fluoro-N-[1-(2-methoxy-5-methylphenyl)sulfonyl-2,3-dihydroindazol-6-yl]benzamide?
The InChIKey is AKULHHJGTUKLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O4S/c1-13-6-9-19(31-2)20(10-13)32(29,30)27-18-11-15(8-7-14(18)12-25-27)26-22(28)21-16(23)4-3-5-17(21)24/h3-11,25H,12H2,1-2H3,(H,26,28).
What are the key properties of 2-chloro-6-fluoro-N-[1-(2-methoxy-5-methylphenyl)sulfonyl-2,3-dihydroindazol-6-yl]benzamide?
2-chloro-6-fluoro-N-[1-(2-methoxy-5-methylphenyl)sulfonyl-2,3-dihydroindazol-6-yl]benzamide has a molecular weight of 475.93 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-N-[1-(2-methoxy-5-methylphenyl)sulfonyl-2,3-dihydroindazol-6-yl]benzamide is sourced from PubChem (CID 69282260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).