[4-(3-chloro-4-fluorophenyl)sulfonyl-2-[2-(methanesulfonamido)-2-methylpropyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

C₂₀H₂₃ClFN₃O₇S₂ — CID 122614791

About [4-(3-chloro-4-fluorophenyl)sulfonyl-2-[2-(methanesulfonamido)-2-methylpropyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

[4-(3-chloro-4-fluorophenyl)sulfonyl-2-[2-(methanesulfonamido)-2-methylpropyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (PubChem CID 122614791) has the molecular formula C₂₀H₂₃ClFN₃O₇S₂ and a molecular weight of 536.00 g/mol. Its IUPAC name is [4-(3-chloro-4-fluorophenyl)sulfonyl-2-[2-(methanesulfonamido)-2-methylpropyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

Molecular Properties

• Compound Name: [4-(3-chloro-4-fluorophenyl)sulfonyl-2-[2-(methanesulfonamido)-2-methylpropyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
• PubChem CID: 122614791
• Molecular Formula: C₂₀H₂₃ClFN₃O₇S₂
• Molecular Weight: 536.00 g/mol
• Exact Mass: 535.06
• IUPAC Name: [4-(3-chloro-4-fluorophenyl)sulfonyl-2-[2-(methanesulfonamido)-2-methylpropyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
• SMILES: CC(C)(CC1CN(S(=O)(=O)c2ccc(F)c(Cl)c2)c2cc(NC(=O)O)ccc2O1)NS(C)(=O)=O
• InChI: InChI=1S/C20H23ClFN3O7S2/c1-20(2,24-33(3,28)29)10-13-11-25(34(30,31)14-5-6-16(22)15(21)9-14)17-8-12(23-19(26)27)4-7-18(17)32-13/h4-9,13,23-24H,10-11H2,1-3H3,(H,26,27)
• InChIKey: CZFKVSJVIHYKCR-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 142.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.00
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-(3-chloro-4-fluorophenyl)sulfonyl-2-[2-(methanesulfonamido)-2-methylpropyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?

The IUPAC name of [4-(3-chloro-4-fluorophenyl)sulfonyl-2-[2-(methanesulfonamido)-2-methylpropyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (CID 122614791) is [4-(3-chloro-4-fluorophenyl)sulfonyl-2-[2-(methanesulfonamido)-2-methylpropyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

What is the SMILES notation for [4-(3-chloro-4-fluorophenyl)sulfonyl-2-[2-(methanesulfonamido)-2-methylpropyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?

The canonical SMILES for [4-(3-chloro-4-fluorophenyl)sulfonyl-2-[2-(methanesulfonamido)-2-methylpropyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is CC(C)(CC1CN(S(=O)(=O)c2ccc(F)c(Cl)c2)c2cc(NC(=O)O)ccc2O1)NS(C)(=O)=O.

What is the InChIKey of [4-(3-chloro-4-fluorophenyl)sulfonyl-2-[2-(methanesulfonamido)-2-methylpropyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?

The InChIKey is CZFKVSJVIHYKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN3O7S2/c1-20(2,24-33(3,28)29)10-13-11-25(34(30,31)14-5-6-16(22)15(21)9-14)17-8-12(23-19(26)27)4-7-18(17)32-13/h4-9,13,23-24H,10-11H2,1-3H3,(H,26,27).

What are the key properties of [4-(3-chloro-4-fluorophenyl)sulfonyl-2-[2-(methanesulfonamido)-2-methylpropyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?

[4-(3-chloro-4-fluorophenyl)sulfonyl-2-[2-(methanesulfonamido)-2-methylpropyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid has a molecular weight of 536.00 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3-chloro-4-fluorophenyl)sulfonyl-2-[2-(methanesulfonamido)-2-methylpropyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is sourced from PubChem (CID 122614791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122614791 — identifiers, structure, computed properties (public domain)

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