(3R)-3-[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butanoic acid

C19H20BrNO5S — CID 146689653

About (3R)-3-[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butanoic acid

(3R)-3-[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butanoic acid (PubChem CID 146689653) has the molecular formula C19H20BrNO5S and a molecular weight of 454.34 g/mol. Its IUPAC name is (3R)-3-[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butanoic acid
• PubChem CID: 146689653
• Molecular Formula: C19H20BrNO5S
• Molecular Weight: 454.34 g/mol
• Exact Mass: 453.02
• IUPAC Name: (3R)-3-[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butanoic acid
• SMILES: Cc1cccc(S(=O)(=O)N2C[C@H]([C@H](C)CC(=O)O)Oc3ccc(Br)cc32)c1
• InChI: InChI=1S/C19H20BrNO5S/c1-12-4-3-5-15(8-12)27(24,25)21-11-18(13(2)9-19(22)23)26-17-7-6-14(20)10-16(17)21/h3-8,10,13,18H,9,11H2,1-2H3,(H,22,23)/t13-,18-/m1/s1
• InChIKey: QFNWOKNZBSRBSA-FZKQIMNGSA-N
• XLogP: 3.82
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.34
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butanoic acid?

The IUPAC name of (3R)-3-[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butanoic acid (CID 146689653) is (3R)-3-[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butanoic acid.

What is the SMILES notation for (3R)-3-[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butanoic acid?

The canonical SMILES for (3R)-3-[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butanoic acid is Cc1cccc(S(=O)(=O)N2C[C@H]([C@H](C)CC(=O)O)Oc3ccc(Br)cc32)c1.

What is the InChIKey of (3R)-3-[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butanoic acid?

The InChIKey is QFNWOKNZBSRBSA-FZKQIMNGSA-N. The full InChI is InChI=1S/C19H20BrNO5S/c1-12-4-3-5-15(8-12)27(24,25)21-11-18(13(2)9-19(22)23)26-17-7-6-14(20)10-16(17)21/h3-8,10,13,18H,9,11H2,1-2H3,(H,22,23)/t13-,18-/m1/s1.

What are the key properties of (3R)-3-[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butanoic acid?

(3R)-3-[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butanoic acid has a molecular weight of 454.34 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butanoic acid is sourced from PubChem (CID 146689653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).