N-methylacetamide;molecular hydrogen;[(2S)-3,3,4,4,4-pentafluorobutan-2-yl] N-[4-(4-fluorophenyl)sulfinyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;hydrate

C22H29F6N3O6S — CID 144872847

About N-methylacetamide;molecular hydrogen;[(2S)-3,3,4,4,4-pentafluorobutan-2-yl] N-[4-(4-fluorophenyl)sulfinyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;hydrate

N-methylacetamide;molecular hydrogen;[(2S)-3,3,4,4,4-pentafluorobutan-2-yl] N-[4-(4-fluorophenyl)sulfinyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;hydrate (PubChem CID 144872847) has the molecular formula C22H29F6N3O6S and a molecular weight of 577.54 g/mol. Its IUPAC name is N-methylacetamide;molecular hydrogen;[(2S)-3,3,4,4,4-pentafluorobutan-2-yl] N-[4-(4-fluorophenyl)sulfinyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;hydrate.

Molecular Properties

• Compound Name: N-methylacetamide;molecular hydrogen;[(2S)-3,3,4,4,4-pentafluorobutan-2-yl] N-[4-(4-fluorophenyl)sulfinyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;hydrate
• PubChem CID: 144872847
• Molecular Formula: C22H29F6N3O6S
• Molecular Weight: 577.54 g/mol
• Exact Mass: 577.17
• IUPAC Name: N-methylacetamide;molecular hydrogen;[(2S)-3,3,4,4,4-pentafluorobutan-2-yl] N-[4-(4-fluorophenyl)sulfinyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;hydrate
• SMILES: CNC(C)=O.C[C@H](OC(=O)Nc1ccc2c(c1)N(S(=O)c1ccc(F)cc1)CCO2)C(F)(F)C(F)(F)F.O.[H][H].[H][H]
• InChI: InChI=1S/C19H16F6N2O4S.C3H7NO.H2O.2H2/c1-11(18(21,22)19(23,24)25)31-17(28)26-13-4-7-16-15(10-13)27(8-9-30-16)32(29)14-5-2-12(20)3-6-14;1-3(5)4-2;;;/h2-7,10-11H,8-9H2,1H3,(H,26,28);1-2H3,(H,4,5);1H2;2*1H/t11-,32?;;;;/m0..../s1
• InChIKey: UPIVIFVVHSEESX-AXHZGJNZSA-N
• XLogP: 4.30
• TPSA: 128.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.54
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-methylacetamide;molecular hydrogen;[(2S)-3,3,4,4,4-pentafluorobutan-2-yl] N-[4-(4-fluorophenyl)sulfinyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;hydrate?

The IUPAC name of N-methylacetamide;molecular hydrogen;[(2S)-3,3,4,4,4-pentafluorobutan-2-yl] N-[4-(4-fluorophenyl)sulfinyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;hydrate (CID 144872847) is N-methylacetamide;molecular hydrogen;[(2S)-3,3,4,4,4-pentafluorobutan-2-yl] N-[4-(4-fluorophenyl)sulfinyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;hydrate.

What is the SMILES notation for N-methylacetamide;molecular hydrogen;[(2S)-3,3,4,4,4-pentafluorobutan-2-yl] N-[4-(4-fluorophenyl)sulfinyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;hydrate?

The canonical SMILES for N-methylacetamide;molecular hydrogen;[(2S)-3,3,4,4,4-pentafluorobutan-2-yl] N-[4-(4-fluorophenyl)sulfinyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;hydrate is CNC(C)=O.C[C@H](OC(=O)Nc1ccc2c(c1)N(S(=O)c1ccc(F)cc1)CCO2)C(F)(F)C(F)(F)F.O.[H][H].[H][H].

What is the InChIKey of N-methylacetamide;molecular hydrogen;[(2S)-3,3,4,4,4-pentafluorobutan-2-yl] N-[4-(4-fluorophenyl)sulfinyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;hydrate?

The InChIKey is UPIVIFVVHSEESX-AXHZGJNZSA-N. The full InChI is InChI=1S/C19H16F6N2O4S.C3H7NO.H2O.2H2/c1-11(18(21,22)19(23,24)25)31-17(28)26-13-4-7-16-15(10-13)27(8-9-30-16)32(29)14-5-2-12(20)3-6-14;1-3(5)4-2;;;/h2-7,10-11H,8-9H2,1H3,(H,26,28);1-2H3,(H,4,5);1H2;2*1H/t11-,32?;;;;/m0..../s1.

What are the key properties of N-methylacetamide;molecular hydrogen;[(2S)-3,3,4,4,4-pentafluorobutan-2-yl] N-[4-(4-fluorophenyl)sulfinyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;hydrate?

N-methylacetamide;molecular hydrogen;[(2S)-3,3,4,4,4-pentafluorobutan-2-yl] N-[4-(4-fluorophenyl)sulfinyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;hydrate has a molecular weight of 577.54 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-methylacetamide;molecular hydrogen;[(2S)-3,3,4,4,4-pentafluorobutan-2-yl] N-[4-(4-fluorophenyl)sulfinyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;hydrate is sourced from PubChem (CID 144872847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).