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

C20H16N2O6S — CID 110504488

IUPAC(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 3,4-dimethoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2ccc3nc(-c4ccccn4)oc3c2)cc1OC
InChIInChI=1S/C20H16N2O6S/c1-25-17-9-7-14(12-19(17)26-2)29(23,24)28-13-6-8-15-18(11-13)27-20(22-15)16-5-3-4-10-21-16/h3-12H,1-2H3
InChIKeyZIXYUXWXTXADAD-UHFFFAOYSA-N
MW412.42 g/mol
LogP3.67
Rot. Bonds6

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

(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 3,4-dimethoxybenzenesulfonate (PubChem CID 110504488) has the molecular formula C20H16N2O6S and a molecular weight of 412.42 g/mol. Its IUPAC name is (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 3,4-dimethoxybenzenesulfonate.

Molecular Properties

Compound Name(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 3,4-dimethoxybenzenesulfonate
PubChem CID110504488
Molecular FormulaC20H16N2O6S
Molecular Weight412.42 g/mol
Exact Mass412.07
IUPAC Name(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 3,4-dimethoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2ccc3nc(-c4ccccn4)oc3c2)cc1OC
InChIInChI=1S/C20H16N2O6S/c1-25-17-9-7-14(12-19(17)26-2)29(23,24)28-13-6-8-15-18(11-13)27-20(22-15)16-5-3-4-10-21-16/h3-12H,1-2H3
InChIKeyZIXYUXWXTXADAD-UHFFFAOYSA-N
XLogP3.67
TPSA100.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-ethylbenzenesulfonate
CID 110504473
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 3,4-dimethoxybenzoate
CID 110494726
(2-phenyl-1,3-benzoxazol-6-yl) 3,4-dimethylbenzenesulfonate
CID 110504445
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-(dimethylsulfamoyl)benzoate
CID 110494740
(2-methyl-1,3-benzoxazol-6-yl) 2-methoxy-5-methylbenzenesulfonate
CID 110504421
N-[(3,4-dimethoxyphenyl)sulfonimidoyl]-6-([1,3]oxazolo[4,5-b]pyridin-2-yl)pyridin-2-amine
CID 88535610
(2-methyl-1,3-benzoxazol-6-yl) 4-chlorobenzenesulfonate
CID 110504429
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 2-(2,4-dichlorophenoxy)acetate
CID 110494737
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 3-ethoxybenzoate
CID 110494824
N-(2-pyridin-2-yl-1,3-benzoxazol-6-yl)-1H-pyrazole-4-sulfonamide
CID 75446319
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 2-pyridin-4-ylacetate
CID 110494843
(4-chloro-3-ethylphenyl) 3,4-dimethoxybenzenesulfonate
CID 32938200

Frequently Asked Questions

What is the IUPAC name of (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 3,4-dimethoxybenzenesulfonate?
The IUPAC name of (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 3,4-dimethoxybenzenesulfonate (CID 110504488) is (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 3,4-dimethoxybenzenesulfonate.
What is the SMILES notation for (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 3,4-dimethoxybenzenesulfonate?
The canonical SMILES for (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 3,4-dimethoxybenzenesulfonate is COc1ccc(S(=O)(=O)Oc2ccc3nc(-c4ccccn4)oc3c2)cc1OC.
What is the InChIKey of (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 3,4-dimethoxybenzenesulfonate?
The InChIKey is ZIXYUXWXTXADAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O6S/c1-25-17-9-7-14(12-19(17)26-2)29(23,24)28-13-6-8-15-18(11-13)27-20(22-15)16-5-3-4-10-21-16/h3-12H,1-2H3.
What are the key properties of (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 3,4-dimethoxybenzenesulfonate?
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 3,4-dimethoxybenzenesulfonate has a molecular weight of 412.42 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 3,4-dimethoxybenzenesulfonate is sourced from PubChem (CID 110504488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).