(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-(dimethylsulfamoyl)benzoate

C21H17N3O5S — CID 110494740

IUPAC(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)Oc2ccc3nc(-c4ccccn4)oc3c2)cc1
InChIInChI=1S/C21H17N3O5S/c1-24(2)30(26,27)16-9-6-14(7-10-16)21(25)28-15-8-11-17-19(13-15)29-20(23-17)18-5-3-4-12-22-18/h3-13H,1-2H3
InChIKeyKWELOWXAKWBJTG-UHFFFAOYSA-N
MW423.45 g/mol
LogP3.36
Rot. Bonds5

About (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-(dimethylsulfamoyl)benzoate

(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-(dimethylsulfamoyl)benzoate (PubChem CID 110494740) has the molecular formula C21H17N3O5S and a molecular weight of 423.45 g/mol. Its IUPAC name is (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-(dimethylsulfamoyl)benzoate
PubChem CID110494740
Molecular FormulaC21H17N3O5S
Molecular Weight423.45 g/mol
Exact Mass423.09
IUPAC Name(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)Oc2ccc3nc(-c4ccccn4)oc3c2)cc1
InChIInChI=1S/C21H17N3O5S/c1-24(2)30(26,27)16-9-6-14(7-10-16)21(25)28-15-8-11-17-19(13-15)29-20(23-17)18-5-3-4-12-22-18/h3-13H,1-2H3
InChIKeyKWELOWXAKWBJTG-UHFFFAOYSA-N
XLogP3.36
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-(dimethylsulfamoyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 3,4-dimethoxybenzoate
CID 110494726
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-phenylmethoxybenzoate
CID 110494815
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 3-ethoxybenzoate
CID 110494824
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 110494797
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-ethylbenzenesulfonate
CID 110504473
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 3,4-dimethoxybenzenesulfonate
CID 110504488
(3-bromophenyl) 4-(dimethylsulfamoyl)benzoate
CID 8017741
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 110494772
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 110494779
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 2-(2,4-dichlorophenoxy)acetate
CID 110494737
(2-phenyl-1,3-benzoxazol-6-yl) acetate
CID 15662262
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-(dimethylsulfamoyl)benzoate
CID 18226763

Frequently Asked Questions

What is the IUPAC name of (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-(dimethylsulfamoyl)benzoate?
The IUPAC name of (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-(dimethylsulfamoyl)benzoate (CID 110494740) is (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-(dimethylsulfamoyl)benzoate?
The canonical SMILES for (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1ccc(C(=O)Oc2ccc3nc(-c4ccccn4)oc3c2)cc1.
What is the InChIKey of (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-(dimethylsulfamoyl)benzoate?
The InChIKey is KWELOWXAKWBJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5S/c1-24(2)30(26,27)16-9-6-14(7-10-16)21(25)28-15-8-11-17-19(13-15)29-20(23-17)18-5-3-4-12-22-18/h3-13H,1-2H3.
What are the key properties of (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-(dimethylsulfamoyl)benzoate?
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-(dimethylsulfamoyl)benzoate has a molecular weight of 423.45 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 110494740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).