4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide

C27H27N3O7S2 — CID 150192604

About 4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide

4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide (PubChem CID 150192604) has the molecular formula C27H27N3O7S2 and a molecular weight of 569.66 g/mol. Its IUPAC name is 4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide.

Molecular Properties

• Compound Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide
• PubChem CID: 150192604
• Molecular Formula: C27H27N3O7S2
• Molecular Weight: 569.66 g/mol
• Exact Mass: 569.13
• IUPAC Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide
• SMILES: CC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(S(=O)(=O)c3ccc(C)cc3)CC2C(=O)NO)cc1
• InChI: InChI=1S/C27H27N3O7S2/c1-3-4-17-37-22-11-15-24(16-12-22)38(33,34)29-18-21-7-5-6-8-25(21)30(19-26(29)27(31)28-32)39(35,36)23-13-9-20(2)10-14-23/h5-16,26,32H,17-19H2,1-2H3,(H,28,31)
• InChIKey: FNTJGYWUXFMFTM-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 133.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide?

The IUPAC name of 4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide (CID 150192604) is 4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide.

What is the SMILES notation for 4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide?

The canonical SMILES for 4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide is CC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(S(=O)(=O)c3ccc(C)cc3)CC2C(=O)NO)cc1.

What is the InChIKey of 4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide?

The InChIKey is FNTJGYWUXFMFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O7S2/c1-3-4-17-37-22-11-15-24(16-12-22)38(33,34)29-18-21-7-5-6-8-25(21)30(19-26(29)27(31)28-32)39(35,36)23-13-9-20(2)10-14-23/h5-16,26,32H,17-19H2,1-2H3,(H,28,31).

What are the key properties of 4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide?

4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide has a molecular weight of 569.66 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide is sourced from PubChem (CID 150192604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).