3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylamino)-N-(5-methyl-1,2-oxazol-3-yl)benzamide

C19H17N3O5S — CID 170976912

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylamino)-N-(5-methyl-1,2-oxazol-3-yl)benzamide
SMILESCc1cc(NC(=O)c2cccc(NS(=O)c3ccc4c(c3)OCCO4)c2)no1
InChIInChI=1S/C19H17N3O5S/c1-12-9-18(21-27-12)20-19(23)13-3-2-4-14(10-13)22-28(24)15-5-6-16-17(11-15)26-8-7-25-16/h2-6,9-11,22H,7-8H2,1H3,(H,20,21,23)
InChIKeyZCRUQHJRRHSFJU-UHFFFAOYSA-N
MW399.43 g/mol
LogP3.14
Rot. Bonds5

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylamino)-N-(5-methyl-1,2-oxazol-3-yl)benzamide

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylamino)-N-(5-methyl-1,2-oxazol-3-yl)benzamide (PubChem CID 170976912) has the molecular formula C19H17N3O5S and a molecular weight of 399.43 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylamino)-N-(5-methyl-1,2-oxazol-3-yl)benzamide.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylamino)-N-(5-methyl-1,2-oxazol-3-yl)benzamide
PubChem CID170976912
Molecular FormulaC19H17N3O5S
Molecular Weight399.43 g/mol
Exact Mass399.09
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylamino)-N-(5-methyl-1,2-oxazol-3-yl)benzamide
SMILESCc1cc(NC(=O)c2cccc(NS(=O)c3ccc4c(c3)OCCO4)c2)no1
InChIInChI=1S/C19H17N3O5S/c1-12-9-18(21-27-12)20-19(23)13-3-2-4-14(10-13)22-28(24)15-5-6-16-17(11-15)26-8-7-25-16/h2-6,9-11,22H,7-8H2,1H3,(H,20,21,23)
InChIKeyZCRUQHJRRHSFJU-UHFFFAOYSA-N
XLogP3.14
TPSA102.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylamino)-N-(5-methyl-1,2-oxazol-3-yl)benzamide?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylamino)-N-(5-methyl-1,2-oxazol-3-yl)benzamide (CID 170976912) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylamino)-N-(5-methyl-1,2-oxazol-3-yl)benzamide.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylamino)-N-(5-methyl-1,2-oxazol-3-yl)benzamide?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylamino)-N-(5-methyl-1,2-oxazol-3-yl)benzamide is Cc1cc(NC(=O)c2cccc(NS(=O)c3ccc4c(c3)OCCO4)c2)no1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylamino)-N-(5-methyl-1,2-oxazol-3-yl)benzamide?
The InChIKey is ZCRUQHJRRHSFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5S/c1-12-9-18(21-27-12)20-19(23)13-3-2-4-14(10-13)22-28(24)15-5-6-16-17(11-15)26-8-7-25-16/h2-6,9-11,22H,7-8H2,1H3,(H,20,21,23).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylamino)-N-(5-methyl-1,2-oxazol-3-yl)benzamide?
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylamino)-N-(5-methyl-1,2-oxazol-3-yl)benzamide has a molecular weight of 399.43 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylamino)-N-(5-methyl-1,2-oxazol-3-yl)benzamide is sourced from PubChem (CID 170976912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).