N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C16H13N3O3S — CID 714299

IUPACN-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1ccc2nsnc2c1NC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H13N3O3S/c1-9-2-4-11-15(19-23-18-11)14(9)17-16(20)10-3-5-12-13(8-10)22-7-6-21-12/h2-5,8H,6-7H2,1H3,(H,17,20)
InChIKeyIJIFCXOMQONXIB-UHFFFAOYSA-N
MW327.37 g/mol
LogP3.02
Rot. Bonds2

About N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 714299) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID714299
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC NameN-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1ccc2nsnc2c1NC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H13N3O3S/c1-9-2-4-11-15(19-23-18-11)14(9)17-16(20)10-3-5-12-13(8-10)22-7-6-21-12/h2-5,8H,6-7H2,1H3,(H,17,20)
InChIKeyIJIFCXOMQONXIB-UHFFFAOYSA-N
XLogP3.02
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 714299) is N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cc1ccc2nsnc2c1NC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is IJIFCXOMQONXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S/c1-9-2-4-11-15(19-23-18-11)14(9)17-16(20)10-3-5-12-13(8-10)22-7-6-21-12/h2-5,8H,6-7H2,1H3,(H,17,20).
What are the key properties of N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 327.37 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 714299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).