3-cyano-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzenesulfonamide

C16H13N3O4S — CID 8844776

About 3-cyano-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzenesulfonamide

3-cyano-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzenesulfonamide (PubChem CID 8844776) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is 3-cyano-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-cyano-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzenesulfonamide
• PubChem CID: 8844776
• Molecular Formula: C16H13N3O4S
• Molecular Weight: 343.36 g/mol
• Exact Mass: 343.06
• IUPAC Name: 3-cyano-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzenesulfonamide
• SMILES: C[C@H]1Oc2ccc(NS(=O)(=O)c3cccc(C#N)c3)cc2NC1=O
• InChI: InChI=1S/C16H13N3O4S/c1-10-16(20)18-14-8-12(5-6-15(14)23-10)19-24(21,22)13-4-2-3-11(7-13)9-17/h2-8,10,19H,1H3,(H,18,20)/t10-/m1/s1
• InChIKey: RTWBNJPYRPPQRR-SNVBAGLBSA-N
• XLogP: 2.08
• TPSA: 108.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	343.36
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzenesulfonamide?

The IUPAC name of 3-cyano-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzenesulfonamide (CID 8844776) is 3-cyano-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzenesulfonamide.

What is the SMILES notation for 3-cyano-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzenesulfonamide?

The canonical SMILES for 3-cyano-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzenesulfonamide is C[C@H]1Oc2ccc(NS(=O)(=O)c3cccc(C#N)c3)cc2NC1=O.

What is the InChIKey of 3-cyano-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzenesulfonamide?

The InChIKey is RTWBNJPYRPPQRR-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H13N3O4S/c1-10-16(20)18-14-8-12(5-6-15(14)23-10)19-24(21,22)13-4-2-3-11(7-13)9-17/h2-8,10,19H,1H3,(H,18,20)/t10-/m1/s1.

What are the key properties of 3-cyano-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzenesulfonamide?

3-cyano-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzenesulfonamide has a molecular weight of 343.36 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzenesulfonamide is sourced from PubChem (CID 8844776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).