3-methyl-2-oxo-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-6-sulfonamide

C14H13N3O4S — CID 666580

IUPAC3-methyl-2-oxo-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-6-sulfonamide
SMILESCn1c(=O)oc2cc(S(=O)(=O)NCc3ccncc3)ccc21
InChIInChI=1S/C14H13N3O4S/c1-17-12-3-2-11(8-13(12)21-14(17)18)22(19,20)16-9-10-4-6-15-7-5-10/h2-8,16H,9H2,1H3
InChIKeyXUCHGZSWIFQDAU-UHFFFAOYSA-N
MW319.34 g/mol
LogP1.00
Rot. Bonds4

About 3-methyl-2-oxo-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-6-sulfonamide

3-methyl-2-oxo-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-6-sulfonamide (PubChem CID 666580) has the molecular formula C14H13N3O4S and a molecular weight of 319.34 g/mol. Its IUPAC name is 3-methyl-2-oxo-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound Name3-methyl-2-oxo-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-6-sulfonamide
PubChem CID666580
Molecular FormulaC14H13N3O4S
Molecular Weight319.34 g/mol
Exact Mass319.06
IUPAC Name3-methyl-2-oxo-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-6-sulfonamide
SMILESCn1c(=O)oc2cc(S(=O)(=O)NCc3ccncc3)ccc21
InChIInChI=1S/C14H13N3O4S/c1-17-12-3-2-11(8-13(12)21-14(17)18)22(19,20)16-9-10-4-6-15-7-5-10/h2-8,16H,9H2,1H3
InChIKeyXUCHGZSWIFQDAU-UHFFFAOYSA-N
XLogP1.00
TPSA94.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-oxo-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of 3-methyl-2-oxo-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-6-sulfonamide (CID 666580) is 3-methyl-2-oxo-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for 3-methyl-2-oxo-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for 3-methyl-2-oxo-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-6-sulfonamide is Cn1c(=O)oc2cc(S(=O)(=O)NCc3ccncc3)ccc21.
What is the InChIKey of 3-methyl-2-oxo-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-6-sulfonamide?
The InChIKey is XUCHGZSWIFQDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4S/c1-17-12-3-2-11(8-13(12)21-14(17)18)22(19,20)16-9-10-4-6-15-7-5-10/h2-8,16H,9H2,1H3.
What are the key properties of 3-methyl-2-oxo-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-6-sulfonamide?
3-methyl-2-oxo-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-6-sulfonamide has a molecular weight of 319.34 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-oxo-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 666580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).