2-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C22H19FN2O7S2 — CID 175794510

About 2-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

2-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 175794510) has the molecular formula C22H19FN2O7S2 and a molecular weight of 506.53 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

• Compound Name: 2-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• PubChem CID: 175794510
• Molecular Formula: C22H19FN2O7S2
• Molecular Weight: 506.53 g/mol
• Exact Mass: 506.06
• IUPAC Name: 2-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• SMILES: NS(=O)(=O)c1ccc2c(c1)OCC(c1ccc3c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCO3)O2
• InChI: InChI=1S/C22H19FN2O7S2/c23-15-2-4-16(5-3-15)34(28,29)25-9-10-30-19-7-1-14(11-18(19)25)22-13-31-21-12-17(33(24,26)27)6-8-20(21)32-22/h1-8,11-12,22H,9-10,13H2,(H2,24,26,27)
• InChIKey: WEHMQWUXCKLTRL-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 125.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.53
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

The IUPAC name of 2-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 175794510) is 2-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

What is the SMILES notation for 2-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

The canonical SMILES for 2-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is NS(=O)(=O)c1ccc2c(c1)OCC(c1ccc3c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCO3)O2.

What is the InChIKey of 2-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

The InChIKey is WEHMQWUXCKLTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O7S2/c23-15-2-4-16(5-3-15)34(28,29)25-9-10-30-19-7-1-14(11-18(19)25)22-13-31-21-12-17(33(24,26)27)6-8-20(21)32-22/h1-8,11-12,22H,9-10,13H2,(H2,24,26,27).

What are the key properties of 2-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

2-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 506.53 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 175794510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).