3-methyl-2-oxo-N-[(S)-phenyl(pyridin-2-yl)methyl]-1,3-benzoxazole-6-sulfonamide

C20H17N3O4S — CID 31534526

About 3-methyl-2-oxo-N-[(S)-phenyl(pyridin-2-yl)methyl]-1,3-benzoxazole-6-sulfonamide

3-methyl-2-oxo-N-[(S)-phenyl(pyridin-2-yl)methyl]-1,3-benzoxazole-6-sulfonamide (PubChem CID 31534526) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is 3-methyl-2-oxo-N-[(S)-phenyl(pyridin-2-yl)methyl]-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

• Compound Name: 3-methyl-2-oxo-N-[(S)-phenyl(pyridin-2-yl)methyl]-1,3-benzoxazole-6-sulfonamide
• PubChem CID: 31534526
• Molecular Formula: C20H17N3O4S
• Molecular Weight: 395.44 g/mol
• Exact Mass: 395.09
• IUPAC Name: 3-methyl-2-oxo-N-[(S)-phenyl(pyridin-2-yl)methyl]-1,3-benzoxazole-6-sulfonamide
• SMILES: Cn1c(=O)oc2cc(S(=O)(=O)N[C@@H](c3ccccc3)c3ccccn3)ccc21
• InChI: InChI=1S/C20H17N3O4S/c1-23-17-11-10-15(13-18(17)27-20(23)24)28(25,26)22-19(14-7-3-2-4-8-14)16-9-5-6-12-21-16/h2-13,19,22H,1H3/t19-/m0/s1
• InChIKey: LNQJIKUGVUIZTJ-IBGZPJMESA-N
• XLogP: 2.59
• TPSA: 94.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.44
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-oxo-N-[(S)-phenyl(pyridin-2-yl)methyl]-1,3-benzoxazole-6-sulfonamide?

The IUPAC name of 3-methyl-2-oxo-N-[(S)-phenyl(pyridin-2-yl)methyl]-1,3-benzoxazole-6-sulfonamide (CID 31534526) is 3-methyl-2-oxo-N-[(S)-phenyl(pyridin-2-yl)methyl]-1,3-benzoxazole-6-sulfonamide.

What is the SMILES notation for 3-methyl-2-oxo-N-[(S)-phenyl(pyridin-2-yl)methyl]-1,3-benzoxazole-6-sulfonamide?

The canonical SMILES for 3-methyl-2-oxo-N-[(S)-phenyl(pyridin-2-yl)methyl]-1,3-benzoxazole-6-sulfonamide is Cn1c(=O)oc2cc(S(=O)(=O)N[C@@H](c3ccccc3)c3ccccn3)ccc21.

What is the InChIKey of 3-methyl-2-oxo-N-[(S)-phenyl(pyridin-2-yl)methyl]-1,3-benzoxazole-6-sulfonamide?

The InChIKey is LNQJIKUGVUIZTJ-IBGZPJMESA-N. The full InChI is InChI=1S/C20H17N3O4S/c1-23-17-11-10-15(13-18(17)27-20(23)24)28(25,26)22-19(14-7-3-2-4-8-14)16-9-5-6-12-21-16/h2-13,19,22H,1H3/t19-/m0/s1.

What are the key properties of 3-methyl-2-oxo-N-[(S)-phenyl(pyridin-2-yl)methyl]-1,3-benzoxazole-6-sulfonamide?

3-methyl-2-oxo-N-[(S)-phenyl(pyridin-2-yl)methyl]-1,3-benzoxazole-6-sulfonamide has a molecular weight of 395.44 g/mol, XLogP of 2.59, 5 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-[(S)-phenyl(pyridin-2-yl)methyl]-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 31534526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).