4-[[1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid

C26H19F3N2O6S — CID 70662856

IUPAC4-[[1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
SMILESCN1C(=O)COc2ccc(S(=O)(=O)n3c(Cc4ccc(C(=O)O)cc4)cc4cc(C(F)(F)F)ccc43)cc21
InChIInChI=1S/C26H19F3N2O6S/c1-30-22-13-20(7-9-23(22)37-14-24(30)32)38(35,36)31-19(10-15-2-4-16(5-3-15)25(33)34)12-17-11-18(26(27,28)29)6-8-21(17)31/h2-9,11-13H,10,14H2,1H3,(H,33,34)
InChIKeyXCOCFVIGUWRVBU-UHFFFAOYSA-N
MW544.51 g/mol
LogP4.54
Rot. Bonds5

About 4-[[1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid

4-[[1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid (PubChem CID 70662856) has the molecular formula C26H19F3N2O6S and a molecular weight of 544.51 g/mol. Its IUPAC name is 4-[[1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
PubChem CID70662856
Molecular FormulaC26H19F3N2O6S
Molecular Weight544.51 g/mol
Exact Mass544.09
IUPAC Name4-[[1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
SMILESCN1C(=O)COc2ccc(S(=O)(=O)n3c(Cc4ccc(C(=O)O)cc4)cc4cc(C(F)(F)F)ccc43)cc21
InChIInChI=1S/C26H19F3N2O6S/c1-30-22-13-20(7-9-23(22)37-14-24(30)32)38(35,36)31-19(10-15-2-4-16(5-3-15)25(33)34)12-17-11-18(26(27,28)29)6-8-21(17)31/h2-9,11-13H,10,14H2,1H3,(H,33,34)
InChIKeyXCOCFVIGUWRVBU-UHFFFAOYSA-N
XLogP4.54
TPSA105.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.51
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid (CID 70662856) is 4-[[1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid is CN1C(=O)COc2ccc(S(=O)(=O)n3c(Cc4ccc(C(=O)O)cc4)cc4cc(C(F)(F)F)ccc43)cc21.
What is the InChIKey of 4-[[1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid?
The InChIKey is XCOCFVIGUWRVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N2O6S/c1-30-22-13-20(7-9-23(22)37-14-24(30)32)38(35,36)31-19(10-15-2-4-16(5-3-15)25(33)34)12-17-11-18(26(27,28)29)6-8-21(17)31/h2-9,11-13H,10,14H2,1H3,(H,33,34).
What are the key properties of 4-[[1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid?
4-[[1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid has a molecular weight of 544.51 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 70662856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).