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

C23H20Cl2N2O5S — CID 69283020

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

2-(4-chlorophenyl)-N-[(2S)-4-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide (PubChem CID 69283020) has the molecular formula C23H20Cl2N2O5S and a molecular weight of 507.40 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[(2S)-4-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-N-[(2S)-4-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide
• PubChem CID: 69283020
• Molecular Formula: C23H20Cl2N2O5S
• Molecular Weight: 507.40 g/mol
• Exact Mass: 506.05
• IUPAC Name: 2-(4-chlorophenyl)-N-[(2S)-4-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide
• SMILES: O=C(Cc1ccc(Cl)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)C[C@@H](CO)O2
• InChI: InChI=1S/C23H20Cl2N2O5S/c24-16-3-1-15(2-4-16)11-23(29)26-18-7-10-22-21(12-18)27(13-19(14-28)32-22)33(30,31)20-8-5-17(25)6-9-20/h1-10,12,19,28H,11,13-14H2,(H,26,29)/t19-/m0/s1
• InChIKey: FMVHKUDWOXFOQW-IBGZPJMESA-N
• XLogP: 4.12
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.40
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-(4-chlorophenyl)-N-[(2S)-4-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide (CID 69283020) is 2-(4-chlorophenyl)-N-[(2S)-4-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide.

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

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

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

The InChIKey is FMVHKUDWOXFOQW-IBGZPJMESA-N. The full InChI is InChI=1S/C23H20Cl2N2O5S/c24-16-3-1-15(2-4-16)11-23(29)26-18-7-10-22-21(12-18)27(13-19(14-28)32-22)33(30,31)20-8-5-17(25)6-9-20/h1-10,12,19,28H,11,13-14H2,(H,26,29)/t19-/m0/s1.

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

2-(4-chlorophenyl)-N-[(2S)-4-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide has a molecular weight of 507.40 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-N-[(2S)-4-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide is sourced from PubChem (CID 69283020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).