N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3-fluorophenyl)sulfonyl-1H-indazole-3-carboxamide

C21H12ClF4N3O3S — CID 73426422

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3-fluorophenyl)sulfonyl-1H-indazole-3-carboxamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1n[nH]c2ccc(S(=O)(=O)c3cccc(F)c3)cc12
InChIInChI=1S/C21H12ClF4N3O3S/c22-17-6-4-12(9-16(17)21(24,25)26)27-20(30)19-15-10-14(5-7-18(15)28-29-19)33(31,32)13-3-1-2-11(23)8-13/h1-10H,(H,27,30)(H,28,29)
InChIKeyRJQVZHJQQOGKKZ-UHFFFAOYSA-N
MW497.86 g/mol
LogP5.46
Rot. Bonds4

About N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3-fluorophenyl)sulfonyl-1H-indazole-3-carboxamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3-fluorophenyl)sulfonyl-1H-indazole-3-carboxamide (PubChem CID 73426422) has the molecular formula C21H12ClF4N3O3S and a molecular weight of 497.86 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3-fluorophenyl)sulfonyl-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3-fluorophenyl)sulfonyl-1H-indazole-3-carboxamide
PubChem CID73426422
Molecular FormulaC21H12ClF4N3O3S
Molecular Weight497.86 g/mol
Exact Mass497.02
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3-fluorophenyl)sulfonyl-1H-indazole-3-carboxamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1n[nH]c2ccc(S(=O)(=O)c3cccc(F)c3)cc12
InChIInChI=1S/C21H12ClF4N3O3S/c22-17-6-4-12(9-16(17)21(24,25)26)27-20(30)19-15-10-14(5-7-18(15)28-29-19)33(31,32)13-3-1-2-11(23)8-13/h1-10H,(H,27,30)(H,28,29)
InChIKeyRJQVZHJQQOGKKZ-UHFFFAOYSA-N
XLogP5.46
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.86
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3-fluorophenyl)sulfonyl-1H-indazole-3-carboxamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3-fluorophenyl)sulfonyl-1H-indazole-3-carboxamide (CID 73426422) is N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3-fluorophenyl)sulfonyl-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3-fluorophenyl)sulfonyl-1H-indazole-3-carboxamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3-fluorophenyl)sulfonyl-1H-indazole-3-carboxamide is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1n[nH]c2ccc(S(=O)(=O)c3cccc(F)c3)cc12.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3-fluorophenyl)sulfonyl-1H-indazole-3-carboxamide?
The InChIKey is RJQVZHJQQOGKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF4N3O3S/c22-17-6-4-12(9-16(17)21(24,25)26)27-20(30)19-15-10-14(5-7-18(15)28-29-19)33(31,32)13-3-1-2-11(23)8-13/h1-10H,(H,27,30)(H,28,29).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3-fluorophenyl)sulfonyl-1H-indazole-3-carboxamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3-fluorophenyl)sulfonyl-1H-indazole-3-carboxamide has a molecular weight of 497.86 g/mol, XLogP of 5.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3-fluorophenyl)sulfonyl-1H-indazole-3-carboxamide is sourced from PubChem (CID 73426422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).