2,2-dimethylpropyl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-methylcyclopropanecarboxamide;molecular hydrogen;hydroiodide

C25H37FIN3O6S — CID 144872817

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

2,2-dimethylpropyl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-methylcyclopropanecarboxamide;molecular hydrogen;hydroiodide (PubChem CID 144872817) has the molecular formula C25H37FIN3O6S and a molecular weight of 653.56 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-methylcyclopropanecarboxamide;molecular hydrogen;hydroiodide.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-methylcyclopropanecarboxamide;molecular hydrogen;hydroiodide
• PubChem CID: 144872817
• Molecular Formula: C25H37FIN3O6S
• Molecular Weight: 653.56 g/mol
• Exact Mass: 653.14
• IUPAC Name: 2,2-dimethylpropyl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-methylcyclopropanecarboxamide;molecular hydrogen;hydroiodide
• SMILES: CC(C)(C)COC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCO2.CNC(=O)C1CC1.I.[H][H].[H][H]
• InChI: InChI=1S/C20H23FN2O5S.C5H9NO.HI.2H2/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;1-6-5(7)4-2-3-4;;;/h4-9,12H,10-11,13H2,1-3H3,(H,22,24);4H,2-3H2,1H3,(H,6,7);3*1H
• InChIKey: ZDWSILXGYZQMLY-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.56
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

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;N-methylcyclopropanecarboxamide;molecular hydrogen;hydroiodide?

The IUPAC name of 2,2-dimethylpropyl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-methylcyclopropanecarboxamide;molecular hydrogen;hydroiodide (CID 144872817) is 2,2-dimethylpropyl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-methylcyclopropanecarboxamide;molecular hydrogen;hydroiodide.

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

The canonical SMILES for 2,2-dimethylpropyl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-methylcyclopropanecarboxamide;molecular hydrogen;hydroiodide is CC(C)(C)COC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCO2.CNC(=O)C1CC1.I.[H][H].[H][H].

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

The InChIKey is ZDWSILXGYZQMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O5S.C5H9NO.HI.2H2/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;1-6-5(7)4-2-3-4;;;/h4-9,12H,10-11,13H2,1-3H3,(H,22,24);4H,2-3H2,1H3,(H,6,7);3*1H.

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

2,2-dimethylpropyl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-methylcyclopropanecarboxamide;molecular hydrogen;hydroiodide has a molecular weight of 653.56 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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;N-methylcyclopropanecarboxamide;molecular hydrogen;hydroiodide is sourced from PubChem (CID 144872817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).