N-[3-bromo-1-(3-methylphenyl)sulfonyl-2,3-dihydroindazol-6-yl]-2-chloro-6-fluorobenzamide

C21H16BrClFN3O3S — CID 90088404

IUPACN-[3-bromo-1-(3-methylphenyl)sulfonyl-2,3-dihydroindazol-6-yl]-2-chloro-6-fluorobenzamide
SMILESCc1cccc(S(=O)(=O)N2NC(Br)c3ccc(NC(=O)c4c(F)cccc4Cl)cc32)c1
InChIInChI=1S/C21H16BrClFN3O3S/c1-12-4-2-5-14(10-12)31(29,30)27-18-11-13(8-9-15(18)20(22)26-27)25-21(28)19-16(23)6-3-7-17(19)24/h2-11,20,26H,1H3,(H,25,28)
InChIKeyGKPZHELJUHRSLV-UHFFFAOYSA-N
MW524.80 g/mol
LogP5.15
Rot. Bonds4

About N-[3-bromo-1-(3-methylphenyl)sulfonyl-2,3-dihydroindazol-6-yl]-2-chloro-6-fluorobenzamide

N-[3-bromo-1-(3-methylphenyl)sulfonyl-2,3-dihydroindazol-6-yl]-2-chloro-6-fluorobenzamide (PubChem CID 90088404) has the molecular formula C21H16BrClFN3O3S and a molecular weight of 524.80 g/mol. Its IUPAC name is N-[3-bromo-1-(3-methylphenyl)sulfonyl-2,3-dihydroindazol-6-yl]-2-chloro-6-fluorobenzamide.

Molecular Properties

Compound NameN-[3-bromo-1-(3-methylphenyl)sulfonyl-2,3-dihydroindazol-6-yl]-2-chloro-6-fluorobenzamide
PubChem CID90088404
Molecular FormulaC21H16BrClFN3O3S
Molecular Weight524.80 g/mol
Exact Mass522.98
IUPAC NameN-[3-bromo-1-(3-methylphenyl)sulfonyl-2,3-dihydroindazol-6-yl]-2-chloro-6-fluorobenzamide
SMILESCc1cccc(S(=O)(=O)N2NC(Br)c3ccc(NC(=O)c4c(F)cccc4Cl)cc32)c1
InChIInChI=1S/C21H16BrClFN3O3S/c1-12-4-2-5-14(10-12)31(29,30)27-18-11-13(8-9-15(18)20(22)26-27)25-21(28)19-16(23)6-3-7-17(19)24/h2-11,20,26H,1H3,(H,25,28)
InChIKeyGKPZHELJUHRSLV-UHFFFAOYSA-N
XLogP5.15
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.80
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze N-[3-bromo-1-(3-methylphenyl)sulfonyl-2,3-dihydroindazol-6-yl]-2-chloro-6-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-bromo-1-(3-methylphenyl)sulfonylindazol-6-yl]-2-chloro-6-fluorobenzamide
CID 123502212
2-chloro-6-fluoro-N-[3-methyl-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]benzamide
CID 118023325
2-chloro-6-fluoro-N-[1-(2-methoxy-5-methylphenyl)sulfonyl-2,3-dihydroindazol-6-yl]benzamide
CID 69282260
N-[(2S)-4-(3-aminophenyl)sulfonyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2-chloro-6-fluorobenzamide
CID 69282347
2-chloro-N-(3,4-dichlorophenyl)-6-fluorobenzamide
CID 26085744
2-chloro-6-fluoro-N-[3-(methanesulfonamido)-4-methylphenyl]benzamide
CID 2811607
2-chloro-6-fluoro-N-(3-hydroxy-4-methylphenyl)benzamide
CID 64793467
2-chloro-6-fluoro-N-[1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-6-yl]benzamide
CID 138454916
2,6-difluoro-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 26252564
N-[3-(bromomethyl)phenyl]-2-chloro-6-fluorobenzamide
CID 114307297
2-chloro-6-fluoro-N-(3-methyl-2-oxo-1,3-dihydroindol-5-yl)benzamide
CID 110405916
2-chloro-N-[4-(3,4-difluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-fluorobenzamide
CID 77406842

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-1-(3-methylphenyl)sulfonyl-2,3-dihydroindazol-6-yl]-2-chloro-6-fluorobenzamide?
The IUPAC name of N-[3-bromo-1-(3-methylphenyl)sulfonyl-2,3-dihydroindazol-6-yl]-2-chloro-6-fluorobenzamide (CID 90088404) is N-[3-bromo-1-(3-methylphenyl)sulfonyl-2,3-dihydroindazol-6-yl]-2-chloro-6-fluorobenzamide.
What is the SMILES notation for N-[3-bromo-1-(3-methylphenyl)sulfonyl-2,3-dihydroindazol-6-yl]-2-chloro-6-fluorobenzamide?
The canonical SMILES for N-[3-bromo-1-(3-methylphenyl)sulfonyl-2,3-dihydroindazol-6-yl]-2-chloro-6-fluorobenzamide is Cc1cccc(S(=O)(=O)N2NC(Br)c3ccc(NC(=O)c4c(F)cccc4Cl)cc32)c1.
What is the InChIKey of N-[3-bromo-1-(3-methylphenyl)sulfonyl-2,3-dihydroindazol-6-yl]-2-chloro-6-fluorobenzamide?
The InChIKey is GKPZHELJUHRSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrClFN3O3S/c1-12-4-2-5-14(10-12)31(29,30)27-18-11-13(8-9-15(18)20(22)26-27)25-21(28)19-16(23)6-3-7-17(19)24/h2-11,20,26H,1H3,(H,25,28).
What are the key properties of N-[3-bromo-1-(3-methylphenyl)sulfonyl-2,3-dihydroindazol-6-yl]-2-chloro-6-fluorobenzamide?
N-[3-bromo-1-(3-methylphenyl)sulfonyl-2,3-dihydroindazol-6-yl]-2-chloro-6-fluorobenzamide has a molecular weight of 524.80 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-1-(3-methylphenyl)sulfonyl-2,3-dihydroindazol-6-yl]-2-chloro-6-fluorobenzamide is sourced from PubChem (CID 90088404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).