2,2-dimethylpropyl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C20H23FN2O5S — CID 144872818

About 2,2-dimethylpropyl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

2,2-dimethylpropyl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 144872818) has the molecular formula C20H23FN2O5S and a molecular weight of 422.48 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 144872818
• Molecular Formula: C20H23FN2O5S
• Molecular Weight: 422.48 g/mol
• Exact Mass: 422.13
• IUPAC Name: 2,2-dimethylpropyl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CC(C)(C)COC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCO2
• InChI: InChI=1S/C20H23FN2O5S/c1-20(2,3)13-28-19(24)22-15-6-9-18-17(12-15)23(10-11-27-18)29(25,26)16-7-4-14(21)5-8-16/h4-9,12H,10-11,13H2,1-3H3,(H,22,24)
• InChIKey: DNMWLXJKCFTYNN-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.48
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2,2-dimethylpropyl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 144872818) is 2,2-dimethylpropyl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

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

The canonical SMILES for 2,2-dimethylpropyl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(C)(C)COC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCO2.

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

The InChIKey is DNMWLXJKCFTYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O5S/c1-20(2,3)13-28-19(24)22-15-6-9-18-17(12-15)23(10-11-27-18)29(25,26)16-7-4-14(21)5-8-16/h4-9,12H,10-11,13H2,1-3H3,(H,22,24).

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

2,2-dimethylpropyl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 422.48 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 144872818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).