2-chloro-N-[1-(3-methoxyphenyl)sulfonylindazol-6-yl]-6-(trifluoromethyl)benzamide

C22H15ClF3N3O4S — CID 90088486

IUPAC2-chloro-N-[1-(3-methoxyphenyl)sulfonylindazol-6-yl]-6-(trifluoromethyl)benzamide
SMILESCOc1cccc(S(=O)(=O)n2ncc3ccc(NC(=O)c4c(Cl)cccc4C(F)(F)F)cc32)c1
InChIInChI=1S/C22H15ClF3N3O4S/c1-33-15-4-2-5-16(11-15)34(31,32)29-19-10-14(9-8-13(19)12-27-29)28-21(30)20-17(22(24,25)26)6-3-7-18(20)23/h2-12H,1H3,(H,28,30)
InChIKeyLERUIOTXHHUAJM-UHFFFAOYSA-N
MW509.89 g/mol
LogP5.21
Rot. Bonds5

About 2-chloro-N-[1-(3-methoxyphenyl)sulfonylindazol-6-yl]-6-(trifluoromethyl)benzamide

2-chloro-N-[1-(3-methoxyphenyl)sulfonylindazol-6-yl]-6-(trifluoromethyl)benzamide (PubChem CID 90088486) has the molecular formula C22H15ClF3N3O4S and a molecular weight of 509.89 g/mol. Its IUPAC name is 2-chloro-N-[1-(3-methoxyphenyl)sulfonylindazol-6-yl]-6-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[1-(3-methoxyphenyl)sulfonylindazol-6-yl]-6-(trifluoromethyl)benzamide
PubChem CID90088486
Molecular FormulaC22H15ClF3N3O4S
Molecular Weight509.89 g/mol
Exact Mass509.04
IUPAC Name2-chloro-N-[1-(3-methoxyphenyl)sulfonylindazol-6-yl]-6-(trifluoromethyl)benzamide
SMILESCOc1cccc(S(=O)(=O)n2ncc3ccc(NC(=O)c4c(Cl)cccc4C(F)(F)F)cc32)c1
InChIInChI=1S/C22H15ClF3N3O4S/c1-33-15-4-2-5-16(11-15)34(31,32)29-19-10-14(9-8-13(19)12-27-29)28-21(30)20-17(22(24,25)26)6-3-7-18(20)23/h2-12H,1H3,(H,28,30)
InChIKeyLERUIOTXHHUAJM-UHFFFAOYSA-N
XLogP5.21
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.89
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(3-methoxyphenyl)sulfonylindazol-6-yl]-6-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[1-(3-methoxyphenyl)sulfonylindazol-6-yl]-6-(trifluoromethyl)benzamide (CID 90088486) is 2-chloro-N-[1-(3-methoxyphenyl)sulfonylindazol-6-yl]-6-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[1-(3-methoxyphenyl)sulfonylindazol-6-yl]-6-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[1-(3-methoxyphenyl)sulfonylindazol-6-yl]-6-(trifluoromethyl)benzamide is COc1cccc(S(=O)(=O)n2ncc3ccc(NC(=O)c4c(Cl)cccc4C(F)(F)F)cc32)c1.
What is the InChIKey of 2-chloro-N-[1-(3-methoxyphenyl)sulfonylindazol-6-yl]-6-(trifluoromethyl)benzamide?
The InChIKey is LERUIOTXHHUAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N3O4S/c1-33-15-4-2-5-16(11-15)34(31,32)29-19-10-14(9-8-13(19)12-27-29)28-21(30)20-17(22(24,25)26)6-3-7-18(20)23/h2-12H,1H3,(H,28,30).
What are the key properties of 2-chloro-N-[1-(3-methoxyphenyl)sulfonylindazol-6-yl]-6-(trifluoromethyl)benzamide?
2-chloro-N-[1-(3-methoxyphenyl)sulfonylindazol-6-yl]-6-(trifluoromethyl)benzamide has a molecular weight of 509.89 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(3-methoxyphenyl)sulfonylindazol-6-yl]-6-(trifluoromethyl)benzamide is sourced from PubChem (CID 90088486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).