[4-[[2-bromo-3-(bromomethyl)-1-benzofuran-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

C24H28Br2N2O6S — CID 140510703

About [4-[[2-bromo-3-(bromomethyl)-1-benzofuran-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

[4-[[2-bromo-3-(bromomethyl)-1-benzofuran-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (PubChem CID 140510703) has the molecular formula C24H28Br2N2O6S and a molecular weight of 632.37 g/mol. Its IUPAC name is [4-[[2-bromo-3-(bromomethyl)-1-benzofuran-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [4-[[2-bromo-3-(bromomethyl)-1-benzofuran-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
• PubChem CID: 140510703
• Molecular Formula: C24H28Br2N2O6S
• Molecular Weight: 632.37 g/mol
• Exact Mass: 630.00
• IUPAC Name: [4-[[2-bromo-3-(bromomethyl)-1-benzofuran-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
• SMILES: CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)O)S(=O)(=O)c1ccc2oc(Br)c(CBr)c2c1
• InChI: InChI=1S/C24H28Br2N2O6S/c1-15(2)13-28(14-21(29)20(27-24(30)31)10-16-6-4-3-5-7-16)35(32,33)17-8-9-22-18(11-17)19(12-25)23(26)34-22/h3-9,11,15,20-21,27,29H,10,12-14H2,1-2H3,(H,30,31)
• InChIKey: QDQDATATRJBPCO-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 120.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.37
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[2-bromo-3-(bromomethyl)-1-benzofuran-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?

The IUPAC name of [4-[[2-bromo-3-(bromomethyl)-1-benzofuran-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (CID 140510703) is [4-[[2-bromo-3-(bromomethyl)-1-benzofuran-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.

What is the SMILES notation for [4-[[2-bromo-3-(bromomethyl)-1-benzofuran-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?

The canonical SMILES for [4-[[2-bromo-3-(bromomethyl)-1-benzofuran-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)O)S(=O)(=O)c1ccc2oc(Br)c(CBr)c2c1.

What is the InChIKey of [4-[[2-bromo-3-(bromomethyl)-1-benzofuran-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?

The InChIKey is QDQDATATRJBPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Br2N2O6S/c1-15(2)13-28(14-21(29)20(27-24(30)31)10-16-6-4-3-5-7-16)35(32,33)17-8-9-22-18(11-17)19(12-25)23(26)34-22/h3-9,11,15,20-21,27,29H,10,12-14H2,1-2H3,(H,30,31).

What are the key properties of [4-[[2-bromo-3-(bromomethyl)-1-benzofuran-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?

[4-[[2-bromo-3-(bromomethyl)-1-benzofuran-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 632.37 g/mol, XLogP of 4.98, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-bromo-3-(bromomethyl)-1-benzofuran-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 140510703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).