7-[(3,4-dihydroxyphenyl)methyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid

C21H18N2O7S — CID 141031892

IUPAC7-[(3,4-dihydroxyphenyl)methyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid
SMILESCNS(=O)(=O)c1cc2c(c(C(=O)O)c1)Nc1ccc(Cc3ccc(O)c(O)c3)cc1O2
InChIInChI=1S/C21H18N2O7S/c1-22-31(28,29)13-9-14(21(26)27)20-19(10-13)30-18-8-12(2-4-15(18)23-20)6-11-3-5-16(24)17(25)7-11/h2-5,7-10,22-25H,6H2,1H3,(H,26,27)
InChIKeyHBKONXDUMQYQAD-UHFFFAOYSA-N
MW442.45 g/mol
LogP3.14
Rot. Bonds5

About 7-[(3,4-dihydroxyphenyl)methyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid

7-[(3,4-dihydroxyphenyl)methyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid (PubChem CID 141031892) has the molecular formula C21H18N2O7S and a molecular weight of 442.45 g/mol. Its IUPAC name is 7-[(3,4-dihydroxyphenyl)methyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid.

Molecular Properties

Compound Name7-[(3,4-dihydroxyphenyl)methyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid
PubChem CID141031892
Molecular FormulaC21H18N2O7S
Molecular Weight442.45 g/mol
Exact Mass442.08
IUPAC Name7-[(3,4-dihydroxyphenyl)methyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid
SMILESCNS(=O)(=O)c1cc2c(c(C(=O)O)c1)Nc1ccc(Cc3ccc(O)c(O)c3)cc1O2
InChIInChI=1S/C21H18N2O7S/c1-22-31(28,29)13-9-14(21(26)27)20-19(10-13)30-18-8-12(2-4-15(18)23-20)6-11-3-5-16(24)17(25)7-11/h2-5,7-10,22-25H,6H2,1H3,(H,26,27)
InChIKeyHBKONXDUMQYQAD-UHFFFAOYSA-N
XLogP3.14
TPSA145.19 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 53.14
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

8-[2-(3,4-dihydroxyphenyl)ethyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid
CID 141032078
7-[(3,4-dihydroxyphenyl)methyl]-10H-phenoxazine-1,3-dicarboxylic acid
CID 141031949
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
8-chloro-3-(methylsulfamoyl)-9-(trifluoromethyl)-12H-benzo[i]phenoxazine-1-carboxylic acid
CID 141032098
7-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-10H-phenoxazine-1-carboxylic acid
CID 10223854
5-[(5-benzyl-2-hydroxyphenyl)sulfamoyl]-3-fluoro-2-methylbenzoic acid
CID 146146613
2,3-difluoro-5-(methylsulfamoyl)benzoic acid
CID 68839247
4,5-dihydroxy-2-(methylsulfamoyl)benzoic acid
CID 170855730
8-[2-(3,4-dimethylphenyl)ethyl]-10H-phenoxazine-1,3-dicarboxylic acid
CID 141031846
7-(3,4-difluorophenyl)-10H-phenoxazine-1,3-dicarboxylic acid
CID 141031952
3-(3,4-dihydroxyphenyl)-2-methyl-2-(methylamino)propanoic acid
CID 23724779

Frequently Asked Questions

What is the IUPAC name of 7-[(3,4-dihydroxyphenyl)methyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid?
The IUPAC name of 7-[(3,4-dihydroxyphenyl)methyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid (CID 141031892) is 7-[(3,4-dihydroxyphenyl)methyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid.
What is the SMILES notation for 7-[(3,4-dihydroxyphenyl)methyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid?
The canonical SMILES for 7-[(3,4-dihydroxyphenyl)methyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid is CNS(=O)(=O)c1cc2c(c(C(=O)O)c1)Nc1ccc(Cc3ccc(O)c(O)c3)cc1O2.
What is the InChIKey of 7-[(3,4-dihydroxyphenyl)methyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid?
The InChIKey is HBKONXDUMQYQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O7S/c1-22-31(28,29)13-9-14(21(26)27)20-19(10-13)30-18-8-12(2-4-15(18)23-20)6-11-3-5-16(24)17(25)7-11/h2-5,7-10,22-25H,6H2,1H3,(H,26,27).
What are the key properties of 7-[(3,4-dihydroxyphenyl)methyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid?
7-[(3,4-dihydroxyphenyl)methyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid has a molecular weight of 442.45 g/mol, XLogP of 3.14, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,4-dihydroxyphenyl)methyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid is sourced from PubChem (CID 141031892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).