4-[3-(difluoromethoxy)phenyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide

C18H15F2N3O4S2 — CID 71711912

About 4-[3-(difluoromethoxy)phenyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide

4-[3-(difluoromethoxy)phenyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (PubChem CID 71711912) has the molecular formula C18H15F2N3O4S2 and a molecular weight of 439.47 g/mol. Its IUPAC name is 4-[3-(difluoromethoxy)phenyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

• Compound Name: 4-[3-(difluoromethoxy)phenyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
• PubChem CID: 71711912
• Molecular Formula: C18H15F2N3O4S2
• Molecular Weight: 439.47 g/mol
• Exact Mass: 439.05
• IUPAC Name: 4-[3-(difluoromethoxy)phenyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
• SMILES: O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1cccc(OC(F)F)c1
• InChI: InChI=1S/C18H15F2N3O4S2/c19-17(20)27-13-3-1-2-12(10-13)23-7-8-26-16-11-14(4-5-15(16)23)29(24,25)22-18-21-6-9-28-18/h1-6,9-11,17H,7-8H2,(H,21,22)
• InChIKey: YMQJEMQDDDAVNP-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.47
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-(difluoromethoxy)phenyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?

The IUPAC name of 4-[3-(difluoromethoxy)phenyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (CID 71711912) is 4-[3-(difluoromethoxy)phenyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.

What is the SMILES notation for 4-[3-(difluoromethoxy)phenyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?

The canonical SMILES for 4-[3-(difluoromethoxy)phenyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1cccc(OC(F)F)c1.

What is the InChIKey of 4-[3-(difluoromethoxy)phenyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?

The InChIKey is YMQJEMQDDDAVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N3O4S2/c19-17(20)27-13-3-1-2-12(10-13)23-7-8-26-16-11-14(4-5-15(16)23)29(24,25)22-18-21-6-9-28-18/h1-6,9-11,17H,7-8H2,(H,21,22).

What are the key properties of 4-[3-(difluoromethoxy)phenyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?

4-[3-(difluoromethoxy)phenyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide has a molecular weight of 439.47 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(difluoromethoxy)phenyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 71711912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).