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

C20H16N2O4S — CID 110504473

IUPAC(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-ethylbenzenesulfonate
SMILESCCc1ccc(S(=O)(=O)Oc2ccc3nc(-c4ccccn4)oc3c2)cc1
InChIInChI=1S/C20H16N2O4S/c1-2-14-6-9-16(10-7-14)27(23,24)26-15-8-11-17-19(13-15)25-20(22-17)18-5-3-4-12-21-18/h3-13H,2H2,1H3
InChIKeyNRWBBPCBBYRENP-UHFFFAOYSA-N
MW380.43 g/mol
LogP4.22
Rot. Bonds5

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

(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-ethylbenzenesulfonate (PubChem CID 110504473) has the molecular formula C20H16N2O4S and a molecular weight of 380.43 g/mol. Its IUPAC name is (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-ethylbenzenesulfonate.

Molecular Properties

Compound Name(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-ethylbenzenesulfonate
PubChem CID110504473
Molecular FormulaC20H16N2O4S
Molecular Weight380.43 g/mol
Exact Mass380.08
IUPAC Name(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-ethylbenzenesulfonate
SMILESCCc1ccc(S(=O)(=O)Oc2ccc3nc(-c4ccccn4)oc3c2)cc1
InChIInChI=1S/C20H16N2O4S/c1-2-14-6-9-16(10-7-14)27(23,24)26-15-8-11-17-19(13-15)25-20(22-17)18-5-3-4-12-21-18/h3-13H,2H2,1H3
InChIKeyNRWBBPCBBYRENP-UHFFFAOYSA-N
XLogP4.22
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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) 3,4-dimethoxybenzenesulfonate
CID 110504488
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-(dimethylsulfamoyl)benzoate
CID 110494740
(2-oxochromen-7-yl) 4-ethylbenzenesulfonate
CID 29346389
(2-phenyl-1,3-benzoxazol-6-yl) 3,4-dimethylbenzenesulfonate
CID 110504445
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 3-ethoxybenzoate
CID 110494824
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-phenylmethoxybenzoate
CID 110494815
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 2-pyridin-4-ylacetate
CID 110494843
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 3,4-dimethoxybenzoate
CID 110494726
(2-methyl-1,3-benzoxazol-6-yl) 4-chlorobenzenesulfonate
CID 110504429
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 110494797
N-[4-(propanoylamino)phenyl]-N'-(2-pyridin-2-yl-1,3-benzoxazol-6-yl)oxamide
CID 146129396
naphthalen-2-yl 4-ethoxybenzenesulfonate
CID 5017326

Frequently Asked Questions

What is the IUPAC name of (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-ethylbenzenesulfonate?
The IUPAC name of (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-ethylbenzenesulfonate (CID 110504473) is (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-ethylbenzenesulfonate.
What is the SMILES notation for (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-ethylbenzenesulfonate?
The canonical SMILES for (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-ethylbenzenesulfonate is CCc1ccc(S(=O)(=O)Oc2ccc3nc(-c4ccccn4)oc3c2)cc1.
What is the InChIKey of (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-ethylbenzenesulfonate?
The InChIKey is NRWBBPCBBYRENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4S/c1-2-14-6-9-16(10-7-14)27(23,24)26-15-8-11-17-19(13-15)25-20(22-17)18-5-3-4-12-21-18/h3-13H,2H2,1H3.
What are the key properties of (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-ethylbenzenesulfonate?
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-ethylbenzenesulfonate has a molecular weight of 380.43 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-ethylbenzenesulfonate is sourced from PubChem (CID 110504473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).