7-[3-chloro-4-(trifluoromethyl)phenyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid

C21H14ClF3N2O5S — CID 141031909

IUPAC7-[3-chloro-4-(trifluoromethyl)phenyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid
SMILESCNS(=O)(=O)c1cc2c(c(C(=O)O)c1)Nc1ccc(-c3ccc(C(F)(F)F)c(Cl)c3)cc1O2
InChIInChI=1S/C21H14ClF3N2O5S/c1-26-33(30,31)12-8-13(20(28)29)19-18(9-12)32-17-7-11(3-5-16(17)27-19)10-2-4-14(15(22)6-10)21(23,24)25/h2-9,26-27H,1H3,(H,28,29)
InChIKeyUQNPSAWSNCSYHH-UHFFFAOYSA-N
MW498.87 g/mol
LogP5.48
Rot. Bonds4

About 7-[3-chloro-4-(trifluoromethyl)phenyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid

7-[3-chloro-4-(trifluoromethyl)phenyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid (PubChem CID 141031909) has the molecular formula C21H14ClF3N2O5S and a molecular weight of 498.87 g/mol. Its IUPAC name is 7-[3-chloro-4-(trifluoromethyl)phenyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid.

Molecular Properties

Compound Name7-[3-chloro-4-(trifluoromethyl)phenyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid
PubChem CID141031909
Molecular FormulaC21H14ClF3N2O5S
Molecular Weight498.87 g/mol
Exact Mass498.03
IUPAC Name7-[3-chloro-4-(trifluoromethyl)phenyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid
SMILESCNS(=O)(=O)c1cc2c(c(C(=O)O)c1)Nc1ccc(-c3ccc(C(F)(F)F)c(Cl)c3)cc1O2
InChIInChI=1S/C21H14ClF3N2O5S/c1-26-33(30,31)12-8-13(20(28)29)19-18(9-12)32-17-7-11(3-5-16(17)27-19)10-2-4-14(15(22)6-10)21(23,24)25/h2-9,26-27H,1H3,(H,28,29)
InChIKeyUQNPSAWSNCSYHH-UHFFFAOYSA-N
XLogP5.48
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.87
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

8-chloro-3-(methylsulfamoyl)-9-(trifluoromethyl)-12H-benzo[i]phenoxazine-1-carboxylic acid
CID 141032098
8,9-dichloro-3-(methylsulfamoyl)-12H-benzo[i]phenoxazine-1-carboxylic acid
CID 141032052
7-[(3,4-dihydroxyphenyl)methyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid
CID 141031892
7-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-10H-phenoxazine-1-carboxylic acid
CID 10223854
8-[2-(3,4-dihydroxyphenyl)ethyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid
CID 141032078
7-(3,4-difluorophenyl)-10H-phenoxazine-1,3-dicarboxylic acid
CID 141031952
8-(3,4-dichlorophenyl)-3-(methylcarbamoyl)-10H-phenoxazine-1-carboxylic acid
CID 141032159
8-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-10H-phenoxazine-1-carboxylic acid
CID 10203191
2-chloro-5-(methylsulfamoyl)-4-(trifluoromethyl)benzoic acid
CID 154231211
2,3-difluoro-5-(methylsulfamoyl)benzoic acid
CID 68839247
7,8-dichloro-10H-phenoxazine-1-carboxylic acid
CID 59917041
7-[4-(methylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
CID 69167434

Frequently Asked Questions

What is the IUPAC name of 7-[3-chloro-4-(trifluoromethyl)phenyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid?
The IUPAC name of 7-[3-chloro-4-(trifluoromethyl)phenyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid (CID 141031909) is 7-[3-chloro-4-(trifluoromethyl)phenyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid.
What is the SMILES notation for 7-[3-chloro-4-(trifluoromethyl)phenyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid?
The canonical SMILES for 7-[3-chloro-4-(trifluoromethyl)phenyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid is CNS(=O)(=O)c1cc2c(c(C(=O)O)c1)Nc1ccc(-c3ccc(C(F)(F)F)c(Cl)c3)cc1O2.
What is the InChIKey of 7-[3-chloro-4-(trifluoromethyl)phenyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid?
The InChIKey is UQNPSAWSNCSYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N2O5S/c1-26-33(30,31)12-8-13(20(28)29)19-18(9-12)32-17-7-11(3-5-16(17)27-19)10-2-4-14(15(22)6-10)21(23,24)25/h2-9,26-27H,1H3,(H,28,29).
What are the key properties of 7-[3-chloro-4-(trifluoromethyl)phenyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid?
7-[3-chloro-4-(trifluoromethyl)phenyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid has a molecular weight of 498.87 g/mol, XLogP of 5.48, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-chloro-4-(trifluoromethyl)phenyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid is sourced from PubChem (CID 141031909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).