1-[3-[[6-[2-(3,4-difluorophenyl)ethylamino]-2,3-dihydroindazol-1-yl]sulfonyl]phenyl]ethanone

C23H21F2N3O3S — CID 123959793

IUPAC1-[3-[[6-[2-(3,4-difluorophenyl)ethylamino]-2,3-dihydroindazol-1-yl]sulfonyl]phenyl]ethanone
SMILESCC(=O)c1cccc(S(=O)(=O)N2NCc3ccc(NCCc4ccc(F)c(F)c4)cc32)c1
InChIInChI=1S/C23H21F2N3O3S/c1-15(29)17-3-2-4-20(12-17)32(30,31)28-23-13-19(7-6-18(23)14-27-28)26-10-9-16-5-8-21(24)22(25)11-16/h2-8,11-13,26-27H,9-10,14H2,1H3
InChIKeyXGOVJSNNRMBMNY-UHFFFAOYSA-N
MW457.50 g/mol
LogP4.04
Rot. Bonds7

About 1-[3-[[6-[2-(3,4-difluorophenyl)ethylamino]-2,3-dihydroindazol-1-yl]sulfonyl]phenyl]ethanone

1-[3-[[6-[2-(3,4-difluorophenyl)ethylamino]-2,3-dihydroindazol-1-yl]sulfonyl]phenyl]ethanone (PubChem CID 123959793) has the molecular formula C23H21F2N3O3S and a molecular weight of 457.50 g/mol. Its IUPAC name is 1-[3-[[6-[2-(3,4-difluorophenyl)ethylamino]-2,3-dihydroindazol-1-yl]sulfonyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[6-[2-(3,4-difluorophenyl)ethylamino]-2,3-dihydroindazol-1-yl]sulfonyl]phenyl]ethanone
PubChem CID123959793
Molecular FormulaC23H21F2N3O3S
Molecular Weight457.50 g/mol
Exact Mass457.13
IUPAC Name1-[3-[[6-[2-(3,4-difluorophenyl)ethylamino]-2,3-dihydroindazol-1-yl]sulfonyl]phenyl]ethanone
SMILESCC(=O)c1cccc(S(=O)(=O)N2NCc3ccc(NCCc4ccc(F)c(F)c4)cc32)c1
InChIInChI=1S/C23H21F2N3O3S/c1-15(29)17-3-2-4-20(12-17)32(30,31)28-23-13-19(7-6-18(23)14-27-28)26-10-9-16-5-8-21(24)22(25)11-16/h2-8,11-13,26-27H,9-10,14H2,1H3
InChIKeyXGOVJSNNRMBMNY-UHFFFAOYSA-N
XLogP4.04
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[3-[[6-[2-(3,4-difluorophenyl)ethylamino]-2,3-dihydroindazol-1-yl]sulfonyl]phenyl]ethanone with MolForge

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Related Compounds

N-[1-(3-acetylphenyl)sulfonyl-2,3-dihydroindazol-6-yl]-2-(4-fluorophenyl)acetamide
CID 123619622
2,6-difluoro-N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindazol-6-yl]benzamide
CID 90088438
2,6-dichloro-N-[1-(3-methoxyphenyl)sulfonyl-2,3-dihydroindazol-6-yl]benzamide
CID 123287107
2-chloro-6-fluoro-N-[1-(2-methoxy-5-methylphenyl)sulfonyl-2,3-dihydroindazol-6-yl]benzamide
CID 69282260
3-acetyl-N-[2-(3,4-dimethylphenyl)ethyl]benzenesulfonamide
CID 110787294
N-[3-(butylsulfamoyl)phenyl]-3-(3,4-difluorophenyl)propanamide
CID 46547078
1-(3-acetylphenyl)sulfonyl-N-[2-(3-chlorophenyl)ethyl]piperidine-4-carboxamide
CID 39730733
3-acetyl-N-[2-(4-ethylphenyl)ethyl]benzenesulfonamide
CID 110787259
3-acetyl-N-(4-fluoro-3-methylphenyl)benzenesulfonamide
CID 62813585
(3,4-difluorophenyl) 3-acetylbenzenesulfonate
CID 26943963
3-acetyl-N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)benzenesulfonamide
CID 110729158
1-[4-[2-(3-methylphenyl)ethylamino]phenyl]ethanone
CID 114468210

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-[2-(3,4-difluorophenyl)ethylamino]-2,3-dihydroindazol-1-yl]sulfonyl]phenyl]ethanone?
The IUPAC name of 1-[3-[[6-[2-(3,4-difluorophenyl)ethylamino]-2,3-dihydroindazol-1-yl]sulfonyl]phenyl]ethanone (CID 123959793) is 1-[3-[[6-[2-(3,4-difluorophenyl)ethylamino]-2,3-dihydroindazol-1-yl]sulfonyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[6-[2-(3,4-difluorophenyl)ethylamino]-2,3-dihydroindazol-1-yl]sulfonyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[[6-[2-(3,4-difluorophenyl)ethylamino]-2,3-dihydroindazol-1-yl]sulfonyl]phenyl]ethanone is CC(=O)c1cccc(S(=O)(=O)N2NCc3ccc(NCCc4ccc(F)c(F)c4)cc32)c1.
What is the InChIKey of 1-[3-[[6-[2-(3,4-difluorophenyl)ethylamino]-2,3-dihydroindazol-1-yl]sulfonyl]phenyl]ethanone?
The InChIKey is XGOVJSNNRMBMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O3S/c1-15(29)17-3-2-4-20(12-17)32(30,31)28-23-13-19(7-6-18(23)14-27-28)26-10-9-16-5-8-21(24)22(25)11-16/h2-8,11-13,26-27H,9-10,14H2,1H3.
What are the key properties of 1-[3-[[6-[2-(3,4-difluorophenyl)ethylamino]-2,3-dihydroindazol-1-yl]sulfonyl]phenyl]ethanone?
1-[3-[[6-[2-(3,4-difluorophenyl)ethylamino]-2,3-dihydroindazol-1-yl]sulfonyl]phenyl]ethanone has a molecular weight of 457.50 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-[2-(3,4-difluorophenyl)ethylamino]-2,3-dihydroindazol-1-yl]sulfonyl]phenyl]ethanone is sourced from PubChem (CID 123959793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).