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

C19H19ClFN3O6S — CID 122616081

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

[2-[(1S)-1-acetamidoethyl]-4-(3-chloro-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (PubChem CID 122616081) has the molecular formula C19H19ClFN3O6S and a molecular weight of 471.89 g/mol. Its IUPAC name is [2-[(1S)-1-acetamidoethyl]-4-(3-chloro-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

Molecular Properties

• Compound Name: [2-[(1S)-1-acetamidoethyl]-4-(3-chloro-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
• PubChem CID: 122616081
• Molecular Formula: C19H19ClFN3O6S
• Molecular Weight: 471.89 g/mol
• Exact Mass: 471.07
• IUPAC Name: [2-[(1S)-1-acetamidoethyl]-4-(3-chloro-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
• SMILES: CC(=O)N[C@@H](C)C1CN(S(=O)(=O)c2ccc(F)c(Cl)c2)c2cc(NC(=O)O)ccc2O1
• InChI: InChI=1S/C19H19ClFN3O6S/c1-10(22-11(2)25)18-9-24(31(28,29)13-4-5-15(21)14(20)8-13)16-7-12(23-19(26)27)3-6-17(16)30-18/h3-8,10,18,23H,9H2,1-2H3,(H,22,25)(H,26,27)/t10-,18?/m0/s1
• InChIKey: DYNAQLUKYUHLOL-APDXDRDNSA-N
• XLogP: 3.05
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.89
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [2-[(1S)-1-acetamidoethyl]-4-(3-chloro-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (CID 122616081) is [2-[(1S)-1-acetamidoethyl]-4-(3-chloro-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

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

The canonical SMILES for [2-[(1S)-1-acetamidoethyl]-4-(3-chloro-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is CC(=O)N[C@@H](C)C1CN(S(=O)(=O)c2ccc(F)c(Cl)c2)c2cc(NC(=O)O)ccc2O1.

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

The InChIKey is DYNAQLUKYUHLOL-APDXDRDNSA-N. The full InChI is InChI=1S/C19H19ClFN3O6S/c1-10(22-11(2)25)18-9-24(31(28,29)13-4-5-15(21)14(20)8-13)16-7-12(23-19(26)27)3-6-17(16)30-18/h3-8,10,18,23H,9H2,1-2H3,(H,22,25)(H,26,27)/t10-,18?/m0/s1.

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

[2-[(1S)-1-acetamidoethyl]-4-(3-chloro-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid has a molecular weight of 471.89 g/mol, XLogP of 3.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1S)-1-acetamidoethyl]-4-(3-chloro-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is sourced from PubChem (CID 122616081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).