8-[2-(3,4-dihydroxyphenyl)ethyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid

C22H20N2O7S — CID 141032078

IUPAC8-[2-(3,4-dihydroxyphenyl)ethyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid
SMILESCNS(=O)(=O)c1cc2c(c(C(=O)O)c1)Nc1cc(CCc3ccc(O)c(O)c3)ccc1O2
InChIInChI=1S/C22H20N2O7S/c1-23-32(29,30)14-10-15(22(27)28)21-20(11-14)31-19-7-5-12(8-16(19)24-21)2-3-13-4-6-17(25)18(26)9-13/h4-11,23-26H,2-3H2,1H3,(H,27,28)
InChIKeyQZZPHWLJGQUXMO-UHFFFAOYSA-N
MW456.48 g/mol
LogP3.34
Rot. Bonds6

About 8-[2-(3,4-dihydroxyphenyl)ethyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid

8-[2-(3,4-dihydroxyphenyl)ethyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid (PubChem CID 141032078) has the molecular formula C22H20N2O7S and a molecular weight of 456.48 g/mol. Its IUPAC name is 8-[2-(3,4-dihydroxyphenyl)ethyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid.

Molecular Properties

Compound Name8-[2-(3,4-dihydroxyphenyl)ethyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid
PubChem CID141032078
Molecular FormulaC22H20N2O7S
Molecular Weight456.48 g/mol
Exact Mass456.10
IUPAC Name8-[2-(3,4-dihydroxyphenyl)ethyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid
SMILESCNS(=O)(=O)c1cc2c(c(C(=O)O)c1)Nc1cc(CCc3ccc(O)c(O)c3)ccc1O2
InChIInChI=1S/C22H20N2O7S/c1-23-32(29,30)14-10-15(22(27)28)21-20(11-14)31-19-7-5-12(8-16(19)24-21)2-3-13-4-6-17(25)18(26)9-13/h4-11,23-26H,2-3H2,1H3,(H,27,28)
InChIKeyQZZPHWLJGQUXMO-UHFFFAOYSA-N
XLogP3.34
TPSA145.19 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 53.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

7-[(3,4-dihydroxyphenyl)methyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid
CID 141031892
8,9-dichloro-3-(methylsulfamoyl)-12H-benzo[i]phenoxazine-1-carboxylic acid
CID 141032052
7-[(3,4-dihydroxyphenyl)methyl]-10H-phenoxazine-1,3-dicarboxylic acid
CID 141031949
8-[2-(3,4-dimethylphenyl)ethyl]-10H-phenoxazine-1,3-dicarboxylic acid
CID 141031846
8-chloro-3-(methylsulfamoyl)-9-(trifluoromethyl)-12H-benzo[i]phenoxazine-1-carboxylic acid
CID 141032098
7-[3-chloro-4-(trifluoromethyl)phenyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid
CID 141031909
8-[(3,4-dichlorophenyl)methyl]-10H-phenoxazine-1-carboxylic acid
CID 10221728
7,8-dihydroxy-10H-phenoxazine-1,3-dicarboxylic acid
CID 141032051
2,3-difluoro-5-(methylsulfamoyl)benzoic acid
CID 68839247
7-[(3,4-dichlorophenyl)methyl]-10H-phenoxazine-1-carboxylic acid
CID 10110654
4,5-dihydroxy-2-(methylsulfamoyl)benzoic acid
CID 170855730
5-[(5-benzyl-2-hydroxyphenyl)sulfamoyl]-3-fluoro-2-methylbenzoic acid
CID 146146613

Frequently Asked Questions

What is the IUPAC name of 8-[2-(3,4-dihydroxyphenyl)ethyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid?
The IUPAC name of 8-[2-(3,4-dihydroxyphenyl)ethyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid (CID 141032078) is 8-[2-(3,4-dihydroxyphenyl)ethyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid.
What is the SMILES notation for 8-[2-(3,4-dihydroxyphenyl)ethyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid?
The canonical SMILES for 8-[2-(3,4-dihydroxyphenyl)ethyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid is CNS(=O)(=O)c1cc2c(c(C(=O)O)c1)Nc1cc(CCc3ccc(O)c(O)c3)ccc1O2.
What is the InChIKey of 8-[2-(3,4-dihydroxyphenyl)ethyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid?
The InChIKey is QZZPHWLJGQUXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O7S/c1-23-32(29,30)14-10-15(22(27)28)21-20(11-14)31-19-7-5-12(8-16(19)24-21)2-3-13-4-6-17(25)18(26)9-13/h4-11,23-26H,2-3H2,1H3,(H,27,28).
What are the key properties of 8-[2-(3,4-dihydroxyphenyl)ethyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid?
8-[2-(3,4-dihydroxyphenyl)ethyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid has a molecular weight of 456.48 g/mol, XLogP of 3.34, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(3,4-dihydroxyphenyl)ethyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid is sourced from PubChem (CID 141032078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).