9H-xanthen-9-yl 4-(dimethylsulfamoyl)benzoate

C22H19NO5S — CID 8871490

IUPAC9H-xanthen-9-yl 4-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)OC2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C22H19NO5S/c1-23(2)29(25,26)16-13-11-15(12-14-16)22(24)28-21-17-7-3-5-9-19(17)27-20-10-6-4-8-18(20)21/h3-14,21H,1-2H3
InChIKeyXQEWYTVYQVHOOW-UHFFFAOYSA-N
MW409.46 g/mol
LogP3.99
Rot. Bonds4

About 9H-xanthen-9-yl 4-(dimethylsulfamoyl)benzoate

9H-xanthen-9-yl 4-(dimethylsulfamoyl)benzoate (PubChem CID 8871490) has the molecular formula C22H19NO5S and a molecular weight of 409.46 g/mol. Its IUPAC name is 9H-xanthen-9-yl 4-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name9H-xanthen-9-yl 4-(dimethylsulfamoyl)benzoate
PubChem CID8871490
Molecular FormulaC22H19NO5S
Molecular Weight409.46 g/mol
Exact Mass409.10
IUPAC Name9H-xanthen-9-yl 4-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)OC2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C22H19NO5S/c1-23(2)29(25,26)16-13-11-15(12-14-16)22(24)28-21-17-7-3-5-9-19(17)27-20-10-6-4-8-18(20)21/h3-14,21H,1-2H3
InChIKeyXQEWYTVYQVHOOW-UHFFFAOYSA-N
XLogP3.99
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cyclododecyl 4-(dimethylsulfamoyl)benzoate
CID 5032612
cyclohexyl 4-(dimethylsulfamoyl)benzoate
CID 2079292
(2-methylphenyl)methyl 4-(dimethylsulfamoyl)benzoate
CID 7844428
(2,6-dimethylphenyl) 4-(dimethylsulfamoyl)benzoate
CID 4310062
[(2S)-1-oxo-1-phenylpropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 40611767
methyl 2-[4-(dimethylsulfamoyl)benzoyl]oxybenzoate
CID 17391310
4-(benzamidocarbamoyl)-N,N-dimethylbenzenesulfonamide
CID 3304166
(1-methylpiperidin-3-yl) 4-(dimethylsulfamoyl)benzoate chloride
CID 53352548
[(2R)-oxolan-2-yl]methyl 4-(dimethylsulfamoyl)benzoate
CID 2375035
(3-bromophenyl) 4-(dimethylsulfamoyl)benzoate
CID 8017741
(1-amino-1-oxopropan-2-yl) 4-(dimethylsulfamoyl)benzoate
CID 46789274
N,N-dimethyl-4-[(N-phenylanilino)carbamoyl]benzenesulfonamide
CID 7760850

Frequently Asked Questions

What is the IUPAC name of 9H-xanthen-9-yl 4-(dimethylsulfamoyl)benzoate?
The IUPAC name of 9H-xanthen-9-yl 4-(dimethylsulfamoyl)benzoate (CID 8871490) is 9H-xanthen-9-yl 4-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for 9H-xanthen-9-yl 4-(dimethylsulfamoyl)benzoate?
The canonical SMILES for 9H-xanthen-9-yl 4-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1ccc(C(=O)OC2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of 9H-xanthen-9-yl 4-(dimethylsulfamoyl)benzoate?
The InChIKey is XQEWYTVYQVHOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO5S/c1-23(2)29(25,26)16-13-11-15(12-14-16)22(24)28-21-17-7-3-5-9-19(17)27-20-10-6-4-8-18(20)21/h3-14,21H,1-2H3.
What are the key properties of 9H-xanthen-9-yl 4-(dimethylsulfamoyl)benzoate?
9H-xanthen-9-yl 4-(dimethylsulfamoyl)benzoate has a molecular weight of 409.46 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-xanthen-9-yl 4-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 8871490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).