6-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-3-carbonitrile

C21H15N5O4S — CID 66562046

About 6-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-3-carbonitrile

6-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-3-carbonitrile (PubChem CID 66562046) has the molecular formula C21H15N5O4S and a molecular weight of 433.45 g/mol. Its IUPAC name is 6-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-3-carbonitrile
• PubChem CID: 66562046
• Molecular Formula: C21H15N5O4S
• Molecular Weight: 433.45 g/mol
• Exact Mass: 433.08
• IUPAC Name: 6-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc(-c2ccc3c(c2)N(S(=O)(=O)c2ccc4[nH]c(=O)[nH]c4c2)CCO3)nc1
• InChI: InChI=1S/C21H15N5O4S/c22-11-13-1-4-16(23-12-13)14-2-6-20-19(9-14)26(7-8-30-20)31(28,29)15-3-5-17-18(10-15)25-21(27)24-17/h1-6,9-10,12H,7-8H2,(H2,24,25,27)
• InChIKey: XACAGBIMKXDXGN-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 131.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.45
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-3-carbonitrile (CID 66562046) is 6-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-3-carbonitrile is N#Cc1ccc(-c2ccc3c(c2)N(S(=O)(=O)c2ccc4[nH]c(=O)[nH]c4c2)CCO3)nc1.

What is the InChIKey of 6-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-3-carbonitrile?

The InChIKey is XACAGBIMKXDXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O4S/c22-11-13-1-4-16(23-12-13)14-2-6-20-19(9-14)26(7-8-30-20)31(28,29)15-3-5-17-18(10-15)25-21(27)24-17/h1-6,9-10,12H,7-8H2,(H2,24,25,27).

What are the key properties of 6-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-3-carbonitrile?

6-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-3-carbonitrile has a molecular weight of 433.45 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 66562046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).