N-[3-bromo-1-(3-methylphenyl)sulfonylindazol-6-yl]-2-chloro-6-fluorobenzamide

C21H14BrClFN3O3S — CID 123502212

IUPACN-[3-bromo-1-(3-methylphenyl)sulfonylindazol-6-yl]-2-chloro-6-fluorobenzamide
SMILESCc1cccc(S(=O)(=O)n2nc(Br)c3ccc(NC(=O)c4c(F)cccc4Cl)cc32)c1
InChIInChI=1S/C21H14BrClFN3O3S/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/h2-11H,1H3,(H,25,28)
InChIKeyWUIVGCDFYDTYAD-UHFFFAOYSA-N
MW522.78 g/mol
LogP5.39
Rot. Bonds4

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

N-[3-bromo-1-(3-methylphenyl)sulfonylindazol-6-yl]-2-chloro-6-fluorobenzamide (PubChem CID 123502212) has the molecular formula C21H14BrClFN3O3S and a molecular weight of 522.78 g/mol. Its IUPAC name is N-[3-bromo-1-(3-methylphenyl)sulfonylindazol-6-yl]-2-chloro-6-fluorobenzamide.

Molecular Properties

Compound NameN-[3-bromo-1-(3-methylphenyl)sulfonylindazol-6-yl]-2-chloro-6-fluorobenzamide
PubChem CID123502212
Molecular FormulaC21H14BrClFN3O3S
Molecular Weight522.78 g/mol
Exact Mass520.96
IUPAC NameN-[3-bromo-1-(3-methylphenyl)sulfonylindazol-6-yl]-2-chloro-6-fluorobenzamide
SMILESCc1cccc(S(=O)(=O)n2nc(Br)c3ccc(NC(=O)c4c(F)cccc4Cl)cc32)c1
InChIInChI=1S/C21H14BrClFN3O3S/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/h2-11H,1H3,(H,25,28)
InChIKeyWUIVGCDFYDTYAD-UHFFFAOYSA-N
XLogP5.39
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.78
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-bromo-1-(3-methylphenyl)sulfonyl-2,3-dihydroindazol-6-yl]-2-chloro-6-fluorobenzamide
CID 90088404
2-chloro-N-(3,4-dichlorophenyl)-6-fluorobenzamide
CID 26085744
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-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-fluorobenzamide
CID 49170067
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-(2-methyl-1,3-benzothiazol-6-yl)benzamide
CID 2086523
2,6-difluoro-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 26252564
2-chloro-6-fluoro-N-pyridin-4-ylbenzamide
CID 25236808
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-[1-(3-chlorophenyl)sulfonylpyrazolo[4,3-c]pyridin-6-yl]-6-fluorobenzamide
CID 118033522

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-1-(3-methylphenyl)sulfonylindazol-6-yl]-2-chloro-6-fluorobenzamide?
The IUPAC name of N-[3-bromo-1-(3-methylphenyl)sulfonylindazol-6-yl]-2-chloro-6-fluorobenzamide (CID 123502212) is N-[3-bromo-1-(3-methylphenyl)sulfonylindazol-6-yl]-2-chloro-6-fluorobenzamide.
What is the SMILES notation for N-[3-bromo-1-(3-methylphenyl)sulfonylindazol-6-yl]-2-chloro-6-fluorobenzamide?
The canonical SMILES for N-[3-bromo-1-(3-methylphenyl)sulfonylindazol-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)sulfonylindazol-6-yl]-2-chloro-6-fluorobenzamide?
The InChIKey is WUIVGCDFYDTYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrClFN3O3S/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/h2-11H,1H3,(H,25,28).
What are the key properties of N-[3-bromo-1-(3-methylphenyl)sulfonylindazol-6-yl]-2-chloro-6-fluorobenzamide?
N-[3-bromo-1-(3-methylphenyl)sulfonylindazol-6-yl]-2-chloro-6-fluorobenzamide has a molecular weight of 522.78 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-1-(3-methylphenyl)sulfonylindazol-6-yl]-2-chloro-6-fluorobenzamide is sourced from PubChem (CID 123502212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).