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

C21H20BrNO7S — CID 160614159

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

3-[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclobutane-1,1-dicarboxylic acid (PubChem CID 160614159) has the molecular formula C21H20BrNO7S and a molecular weight of 510.36 g/mol. Its IUPAC name is 3-[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclobutane-1,1-dicarboxylic acid.

Molecular Properties

• Compound Name: 3-[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclobutane-1,1-dicarboxylic acid
• PubChem CID: 160614159
• Molecular Formula: C21H20BrNO7S
• Molecular Weight: 510.36 g/mol
• Exact Mass: 509.01
• IUPAC Name: 3-[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclobutane-1,1-dicarboxylic acid
• SMILES: Cc1cccc(S(=O)(=O)N2C[C@H](C3CC(C(=O)O)(C(=O)O)C3)Oc3ccc(Br)cc32)c1
• InChI: InChI=1S/C21H20BrNO7S/c1-12-3-2-4-15(7-12)31(28,29)23-11-18(30-17-6-5-14(22)8-16(17)23)13-9-21(10-13,19(24)25)20(26)27/h2-8,13,18H,9-11H2,1H3,(H,24,25)(H,26,27)/t18-/m1/s1
• InChIKey: RFWGPITYZASUAO-GOSISDBHSA-N
• XLogP: 3.28
• TPSA: 121.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.36
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclobutane-1,1-dicarboxylic acid (CID 160614159) is 3-[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclobutane-1,1-dicarboxylic acid.

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

The canonical SMILES for 3-[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclobutane-1,1-dicarboxylic acid is Cc1cccc(S(=O)(=O)N2C[C@H](C3CC(C(=O)O)(C(=O)O)C3)Oc3ccc(Br)cc32)c1.

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

The InChIKey is RFWGPITYZASUAO-GOSISDBHSA-N. The full InChI is InChI=1S/C21H20BrNO7S/c1-12-3-2-4-15(7-12)31(28,29)23-11-18(30-17-6-5-14(22)8-16(17)23)13-9-21(10-13,19(24)25)20(26)27/h2-8,13,18H,9-11H2,1H3,(H,24,25)(H,26,27)/t18-/m1/s1.

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

3-[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclobutane-1,1-dicarboxylic acid has a molecular weight of 510.36 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclobutane-1,1-dicarboxylic acid is sourced from PubChem (CID 160614159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).