2-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-N-hydroxyhexanamide

C24H27Cl2N3O6S — CID 22644728

About 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-N-hydroxyhexanamide

2-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-N-hydroxyhexanamide (PubChem CID 22644728) has the molecular formula C24H27Cl2N3O6S and a molecular weight of 556.47 g/mol. Its IUPAC name is 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-N-hydroxyhexanamide.

Molecular Properties

• Compound Name: 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-N-hydroxyhexanamide
• PubChem CID: 22644728
• Molecular Formula: C24H27Cl2N3O6S
• Molecular Weight: 556.47 g/mol
• Exact Mass: 555.10
• IUPAC Name: 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-N-hydroxyhexanamide
• SMILES: CC#CCOc1ccc(S(=O)(=O)NC(CCCCNC(=O)Cc2ccc(Cl)c(Cl)c2)C(=O)NO)cc1
• InChI: InChI=1S/C24H27Cl2N3O6S/c1-2-3-14-35-18-8-10-19(11-9-18)36(33,34)29-22(24(31)28-32)6-4-5-13-27-23(30)16-17-7-12-20(25)21(26)15-17/h7-12,15,22,29,32H,4-6,13-14,16H2,1H3,(H,27,30)(H,28,31)
• InChIKey: WELRUUGEEOLIIT-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 133.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.47
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-N-hydroxyhexanamide?

The IUPAC name of 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-N-hydroxyhexanamide (CID 22644728) is 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-N-hydroxyhexanamide.

What is the SMILES notation for 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-N-hydroxyhexanamide?

The canonical SMILES for 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-N-hydroxyhexanamide is CC#CCOc1ccc(S(=O)(=O)NC(CCCCNC(=O)Cc2ccc(Cl)c(Cl)c2)C(=O)NO)cc1.

What is the InChIKey of 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-N-hydroxyhexanamide?

The InChIKey is WELRUUGEEOLIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N3O6S/c1-2-3-14-35-18-8-10-19(11-9-18)36(33,34)29-22(24(31)28-32)6-4-5-13-27-23(30)16-17-7-12-20(25)21(26)15-17/h7-12,15,22,29,32H,4-6,13-14,16H2,1H3,(H,27,30)(H,28,31).

What are the key properties of 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-N-hydroxyhexanamide?

2-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-N-hydroxyhexanamide has a molecular weight of 556.47 g/mol, XLogP of 3.08, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-N-hydroxyhexanamide is sourced from PubChem (CID 22644728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).