4-[2-(benzenesulfonylcarbamoyl)-8-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid

C37H38N2O7S — CID 68509299

About 4-[2-(benzenesulfonylcarbamoyl)-8-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid

4-[2-(benzenesulfonylcarbamoyl)-8-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid (PubChem CID 68509299) has the molecular formula C37H38N2O7S and a molecular weight of 654.79 g/mol. Its IUPAC name is 4-[2-(benzenesulfonylcarbamoyl)-8-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-(benzenesulfonylcarbamoyl)-8-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid
• PubChem CID: 68509299
• Molecular Formula: C37H38N2O7S
• Molecular Weight: 654.79 g/mol
• Exact Mass: 654.24
• IUPAC Name: 4-[2-(benzenesulfonylcarbamoyl)-8-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid
• SMILES: O=C(O)CCCN1CC(C(=O)NS(=O)(=O)c2ccccc2)Oc2c(C=Cc3ccc(OCCCCc4ccccc4)cc3)cccc21
• InChI: InChI=1S/C37H38N2O7S/c40-35(41)18-10-25-39-27-34(37(42)38-47(43,44)32-15-5-2-6-16-32)46-36-30(14-9-17-33(36)39)22-19-29-20-23-31(24-21-29)45-26-8-7-13-28-11-3-1-4-12-28/h1-6,9,11-12,14-17,19-24,34H,7-8,10,13,18,25-27H2,(H,38,42)(H,40,41)
• InChIKey: HSDWRDLIUJQOIC-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.79
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(benzenesulfonylcarbamoyl)-8-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid?

The IUPAC name of 4-[2-(benzenesulfonylcarbamoyl)-8-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid (CID 68509299) is 4-[2-(benzenesulfonylcarbamoyl)-8-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid.

What is the SMILES notation for 4-[2-(benzenesulfonylcarbamoyl)-8-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid?

The canonical SMILES for 4-[2-(benzenesulfonylcarbamoyl)-8-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid is O=C(O)CCCN1CC(C(=O)NS(=O)(=O)c2ccccc2)Oc2c(C=Cc3ccc(OCCCCc4ccccc4)cc3)cccc21.

What is the InChIKey of 4-[2-(benzenesulfonylcarbamoyl)-8-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid?

The InChIKey is HSDWRDLIUJQOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N2O7S/c40-35(41)18-10-25-39-27-34(37(42)38-47(43,44)32-15-5-2-6-16-32)46-36-30(14-9-17-33(36)39)22-19-29-20-23-31(24-21-29)45-26-8-7-13-28-11-3-1-4-12-28/h1-6,9,11-12,14-17,19-24,34H,7-8,10,13,18,25-27H2,(H,38,42)(H,40,41).

What are the key properties of 4-[2-(benzenesulfonylcarbamoyl)-8-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid?

4-[2-(benzenesulfonylcarbamoyl)-8-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid has a molecular weight of 654.79 g/mol, XLogP of 6.20, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(benzenesulfonylcarbamoyl)-8-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid is sourced from PubChem (CID 68509299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).