8-chloro-3-(methylsulfamoyl)-9-(trifluoromethyl)-12H-benzo[i]phenoxazine-1-carboxylic acid

C19H12ClF3N2O5S — CID 141032098

IUPAC8-chloro-3-(methylsulfamoyl)-9-(trifluoromethyl)-12H-benzo[i]phenoxazine-1-carboxylic acid
SMILESCNS(=O)(=O)c1cc2c(c(C(=O)O)c1)Nc1cc3cc(C(F)(F)F)c(Cl)cc3cc1O2
InChIInChI=1S/C19H12ClF3N2O5S/c1-24-31(28,29)10-6-11(18(26)27)17-16(7-10)30-15-5-9-3-13(20)12(19(21,22)23)2-8(9)4-14(15)25-17/h2-7,24-25H,1H3,(H,26,27)
InChIKeyDCOWDSQYDSXLLN-UHFFFAOYSA-N
MW472.83 g/mol
LogP4.97
Rot. Bonds3

About 8-chloro-3-(methylsulfamoyl)-9-(trifluoromethyl)-12H-benzo[i]phenoxazine-1-carboxylic acid

8-chloro-3-(methylsulfamoyl)-9-(trifluoromethyl)-12H-benzo[i]phenoxazine-1-carboxylic acid (PubChem CID 141032098) has the molecular formula C19H12ClF3N2O5S and a molecular weight of 472.83 g/mol. Its IUPAC name is 8-chloro-3-(methylsulfamoyl)-9-(trifluoromethyl)-12H-benzo[i]phenoxazine-1-carboxylic acid.

Molecular Properties

Compound Name8-chloro-3-(methylsulfamoyl)-9-(trifluoromethyl)-12H-benzo[i]phenoxazine-1-carboxylic acid
PubChem CID141032098
Molecular FormulaC19H12ClF3N2O5S
Molecular Weight472.83 g/mol
Exact Mass472.01
IUPAC Name8-chloro-3-(methylsulfamoyl)-9-(trifluoromethyl)-12H-benzo[i]phenoxazine-1-carboxylic acid
SMILESCNS(=O)(=O)c1cc2c(c(C(=O)O)c1)Nc1cc3cc(C(F)(F)F)c(Cl)cc3cc1O2
InChIInChI=1S/C19H12ClF3N2O5S/c1-24-31(28,29)10-6-11(18(26)27)17-16(7-10)30-15-5-9-3-13(20)12(19(21,22)23)2-8(9)4-14(15)25-17/h2-7,24-25H,1H3,(H,26,27)
InChIKeyDCOWDSQYDSXLLN-UHFFFAOYSA-N
XLogP4.97
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.83
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

8,9-dichloro-3-(methylsulfamoyl)-12H-benzo[i]phenoxazine-1-carboxylic acid
CID 141032052
7-[3-chloro-4-(trifluoromethyl)phenyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid
CID 141031909
7-[(3,4-dihydroxyphenyl)methyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid
CID 141031892
8-[2-(3,4-dihydroxyphenyl)ethyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid
CID 141032078
7-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-10H-phenoxazine-1-carboxylic acid
CID 10223854
2-chloro-5-(methylsulfamoyl)-4-(trifluoromethyl)benzoic acid
CID 154231211
8-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-10H-phenoxazine-1-carboxylic acid
CID 10203191
2,3-difluoro-5-(methylsulfamoyl)benzoic acid
CID 68839247
7,8-dichloro-10H-phenoxazine-1-carboxylic acid
CID 59917041
6-chloro-1-methyl-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid
CID 66487885
ethane;5-(methylsulfamoyl)-2-[4-(trifluoromethyl)anilino]benzoic acid
CID 177315572
7-(3,4-difluorophenyl)-10H-phenoxazine-1,3-dicarboxylic acid
CID 141031952

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-(methylsulfamoyl)-9-(trifluoromethyl)-12H-benzo[i]phenoxazine-1-carboxylic acid?
The IUPAC name of 8-chloro-3-(methylsulfamoyl)-9-(trifluoromethyl)-12H-benzo[i]phenoxazine-1-carboxylic acid (CID 141032098) is 8-chloro-3-(methylsulfamoyl)-9-(trifluoromethyl)-12H-benzo[i]phenoxazine-1-carboxylic acid.
What is the SMILES notation for 8-chloro-3-(methylsulfamoyl)-9-(trifluoromethyl)-12H-benzo[i]phenoxazine-1-carboxylic acid?
The canonical SMILES for 8-chloro-3-(methylsulfamoyl)-9-(trifluoromethyl)-12H-benzo[i]phenoxazine-1-carboxylic acid is CNS(=O)(=O)c1cc2c(c(C(=O)O)c1)Nc1cc3cc(C(F)(F)F)c(Cl)cc3cc1O2.
What is the InChIKey of 8-chloro-3-(methylsulfamoyl)-9-(trifluoromethyl)-12H-benzo[i]phenoxazine-1-carboxylic acid?
The InChIKey is DCOWDSQYDSXLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N2O5S/c1-24-31(28,29)10-6-11(18(26)27)17-16(7-10)30-15-5-9-3-13(20)12(19(21,22)23)2-8(9)4-14(15)25-17/h2-7,24-25H,1H3,(H,26,27).
What are the key properties of 8-chloro-3-(methylsulfamoyl)-9-(trifluoromethyl)-12H-benzo[i]phenoxazine-1-carboxylic acid?
8-chloro-3-(methylsulfamoyl)-9-(trifluoromethyl)-12H-benzo[i]phenoxazine-1-carboxylic acid has a molecular weight of 472.83 g/mol, XLogP of 4.97, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-(methylsulfamoyl)-9-(trifluoromethyl)-12H-benzo[i]phenoxazine-1-carboxylic acid is sourced from PubChem (CID 141032098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).