4-(4-but-2-ynoxyphenyl)sulfonyl-1-(2-phenoxyacetyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid

C28H26N2O7S — CID 18613055

About 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(2-phenoxyacetyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid

4-(4-but-2-ynoxyphenyl)sulfonyl-1-(2-phenoxyacetyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid (PubChem CID 18613055) has the molecular formula C28H26N2O7S and a molecular weight of 534.59 g/mol. Its IUPAC name is 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(2-phenoxyacetyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(2-phenoxyacetyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
• PubChem CID: 18613055
• Molecular Formula: C28H26N2O7S
• Molecular Weight: 534.59 g/mol
• Exact Mass: 534.15
• IUPAC Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(2-phenoxyacetyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
• SMILES: CC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)COc3ccccc3)CC2C(=O)O)cc1
• InChI: InChI=1S/C28H26N2O7S/c1-2-3-17-36-23-13-15-24(16-14-23)38(34,35)30-18-21-9-7-8-12-25(21)29(19-26(30)28(32)33)27(31)20-37-22-10-5-4-6-11-22/h4-16,26H,17-20H2,1H3,(H,32,33)
• InChIKey: XDAPXNCIELCUTD-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 113.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.59
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(2-phenoxyacetyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid?

The IUPAC name of 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(2-phenoxyacetyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid (CID 18613055) is 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(2-phenoxyacetyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid.

What is the SMILES notation for 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(2-phenoxyacetyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid?

The canonical SMILES for 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(2-phenoxyacetyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid is CC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)COc3ccccc3)CC2C(=O)O)cc1.

What is the InChIKey of 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(2-phenoxyacetyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid?

The InChIKey is XDAPXNCIELCUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O7S/c1-2-3-17-36-23-13-15-24(16-14-23)38(34,35)30-18-21-9-7-8-12-25(21)29(19-26(30)28(32)33)27(31)20-37-22-10-5-4-6-11-22/h4-16,26H,17-20H2,1H3,(H,32,33).

What are the key properties of 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(2-phenoxyacetyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid?

4-(4-but-2-ynoxyphenyl)sulfonyl-1-(2-phenoxyacetyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid has a molecular weight of 534.59 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(2-phenoxyacetyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid is sourced from PubChem (CID 18613055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).