N-[(2S)-4-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(4-fluorophenyl)acetamide

C23H20ClFN2O5S — CID 69283018

About N-[(2S)-4-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(4-fluorophenyl)acetamide

N-[(2S)-4-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(4-fluorophenyl)acetamide (PubChem CID 69283018) has the molecular formula C23H20ClFN2O5S and a molecular weight of 490.94 g/mol. Its IUPAC name is N-[(2S)-4-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[(2S)-4-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(4-fluorophenyl)acetamide
• PubChem CID: 69283018
• Molecular Formula: C23H20ClFN2O5S
• Molecular Weight: 490.94 g/mol
• Exact Mass: 490.08
• IUPAC Name: N-[(2S)-4-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(4-fluorophenyl)acetamide
• SMILES: O=C(Cc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)C[C@@H](CO)O2
• InChI: InChI=1S/C23H20ClFN2O5S/c24-16-3-8-20(9-4-16)33(30,31)27-13-19(14-28)32-22-10-7-18(12-21(22)27)26-23(29)11-15-1-5-17(25)6-2-15/h1-10,12,19,28H,11,13-14H2,(H,26,29)/t19-/m0/s1
• InChIKey: NPUVTHKBSQSOKI-IBGZPJMESA-N
• XLogP: 3.61
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.94
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-4-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(4-fluorophenyl)acetamide (CID 69283018) is N-[(2S)-4-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(4-fluorophenyl)acetamide.

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

The canonical SMILES for N-[(2S)-4-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(4-fluorophenyl)acetamide is O=C(Cc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)C[C@@H](CO)O2.

What is the InChIKey of N-[(2S)-4-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(4-fluorophenyl)acetamide?

The InChIKey is NPUVTHKBSQSOKI-IBGZPJMESA-N. The full InChI is InChI=1S/C23H20ClFN2O5S/c24-16-3-8-20(9-4-16)33(30,31)27-13-19(14-28)32-22-10-7-18(12-21(22)27)26-23(29)11-15-1-5-17(25)6-2-15/h1-10,12,19,28H,11,13-14H2,(H,26,29)/t19-/m0/s1.

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

N-[(2S)-4-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(4-fluorophenyl)acetamide has a molecular weight of 490.94 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 69283018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).