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

C18H12Cl2N2O5S — CID 141032052

IUPAC8,9-dichloro-3-(methylsulfamoyl)-12H-benzo[i]phenoxazine-1-carboxylic acid
SMILESCNS(=O)(=O)c1cc2c(c(C(=O)O)c1)Nc1cc3cc(Cl)c(Cl)cc3cc1O2
InChIInChI=1S/C18H12Cl2N2O5S/c1-21-28(25,26)10-6-11(18(23)24)17-16(7-10)27-15-5-9-3-13(20)12(19)2-8(9)4-14(15)22-17/h2-7,21-22H,1H3,(H,23,24)
InChIKeyGMXMEQPTNZCOER-UHFFFAOYSA-N
MW439.28 g/mol
LogP4.60
Rot. Bonds3

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

8,9-dichloro-3-(methylsulfamoyl)-12H-benzo[i]phenoxazine-1-carboxylic acid (PubChem CID 141032052) has the molecular formula C18H12Cl2N2O5S and a molecular weight of 439.28 g/mol. Its IUPAC name is 8,9-dichloro-3-(methylsulfamoyl)-12H-benzo[i]phenoxazine-1-carboxylic acid.

Molecular Properties

Compound Name8,9-dichloro-3-(methylsulfamoyl)-12H-benzo[i]phenoxazine-1-carboxylic acid
PubChem CID141032052
Molecular FormulaC18H12Cl2N2O5S
Molecular Weight439.28 g/mol
Exact Mass437.98
IUPAC Name8,9-dichloro-3-(methylsulfamoyl)-12H-benzo[i]phenoxazine-1-carboxylic acid
SMILESCNS(=O)(=O)c1cc2c(c(C(=O)O)c1)Nc1cc3cc(Cl)c(Cl)cc3cc1O2
InChIInChI=1S/C18H12Cl2N2O5S/c1-21-28(25,26)10-6-11(18(23)24)17-16(7-10)27-15-5-9-3-13(20)12(19)2-8(9)4-14(15)22-17/h2-7,21-22H,1H3,(H,23,24)
InChIKeyGMXMEQPTNZCOER-UHFFFAOYSA-N
XLogP4.60
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.28
LogP ≤ 54.60
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
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
7,8-dichloro-10H-phenoxazine-1-carboxylic acid
CID 59917041
2,3-difluoro-5-(methylsulfamoyl)benzoic acid
CID 68839247
7,8-dihydroxy-10H-phenoxazine-1,3-dicarboxylic acid
CID 141032051
7-[(3,4-dichlorophenyl)methyl]-10H-phenoxazine-1-carboxylic acid
CID 10110654
7-(methylsulfamoyl)-1-oxo-2H-isoquinoline-4-carboxylic acid
CID 59295967
3,5-dichloro-N,4-dimethylbenzenesulfonamide
CID 142363303
2-chloro-5-(dimethylaminosulfamoyl)benzoic acid
CID 83004774
7-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-10H-phenoxazine-1-carboxylic acid
CID 10223854

Frequently Asked Questions

What is the IUPAC name of 8,9-dichloro-3-(methylsulfamoyl)-12H-benzo[i]phenoxazine-1-carboxylic acid?
The IUPAC name of 8,9-dichloro-3-(methylsulfamoyl)-12H-benzo[i]phenoxazine-1-carboxylic acid (CID 141032052) is 8,9-dichloro-3-(methylsulfamoyl)-12H-benzo[i]phenoxazine-1-carboxylic acid.
What is the SMILES notation for 8,9-dichloro-3-(methylsulfamoyl)-12H-benzo[i]phenoxazine-1-carboxylic acid?
The canonical SMILES for 8,9-dichloro-3-(methylsulfamoyl)-12H-benzo[i]phenoxazine-1-carboxylic acid is CNS(=O)(=O)c1cc2c(c(C(=O)O)c1)Nc1cc3cc(Cl)c(Cl)cc3cc1O2.
What is the InChIKey of 8,9-dichloro-3-(methylsulfamoyl)-12H-benzo[i]phenoxazine-1-carboxylic acid?
The InChIKey is GMXMEQPTNZCOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N2O5S/c1-21-28(25,26)10-6-11(18(23)24)17-16(7-10)27-15-5-9-3-13(20)12(19)2-8(9)4-14(15)22-17/h2-7,21-22H,1H3,(H,23,24).
What are the key properties of 8,9-dichloro-3-(methylsulfamoyl)-12H-benzo[i]phenoxazine-1-carboxylic acid?
8,9-dichloro-3-(methylsulfamoyl)-12H-benzo[i]phenoxazine-1-carboxylic acid has a molecular weight of 439.28 g/mol, XLogP of 4.60, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dichloro-3-(methylsulfamoyl)-12H-benzo[i]phenoxazine-1-carboxylic acid is sourced from PubChem (CID 141032052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).