6-[[2-(benzylamino)-2-oxoethyl]-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-hydroxyhexanamide

C27H34N4O5S — CID 155512401

About 6-[[2-(benzylamino)-2-oxoethyl]-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-hydroxyhexanamide

6-[[2-(benzylamino)-2-oxoethyl]-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-hydroxyhexanamide (PubChem CID 155512401) has the molecular formula C27H34N4O5S and a molecular weight of 526.66 g/mol. Its IUPAC name is 6-[[2-(benzylamino)-2-oxoethyl]-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-hydroxyhexanamide.

Molecular Properties

• Compound Name: 6-[[2-(benzylamino)-2-oxoethyl]-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-hydroxyhexanamide
• PubChem CID: 155512401
• Molecular Formula: C27H34N4O5S
• Molecular Weight: 526.66 g/mol
• Exact Mass: 526.22
• IUPAC Name: 6-[[2-(benzylamino)-2-oxoethyl]-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-hydroxyhexanamide
• SMILES: CN(C)c1cccc2c(S(=O)(=O)N(CCCCCC(=O)NO)CC(=O)NCc3ccccc3)cccc12
• InChI: InChI=1S/C27H34N4O5S/c1-30(2)24-15-9-14-23-22(24)13-10-16-25(23)37(35,36)31(18-8-4-7-17-26(32)29-34)20-27(33)28-19-21-11-5-3-6-12-21/h3,5-6,9-16,34H,4,7-8,17-20H2,1-2H3,(H,28,33)(H,29,32)
• InChIKey: MZVLQECJCSSXJD-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 119.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.66
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
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'}

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(benzylamino)-2-oxoethyl]-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-hydroxyhexanamide?

The IUPAC name of 6-[[2-(benzylamino)-2-oxoethyl]-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-hydroxyhexanamide (CID 155512401) is 6-[[2-(benzylamino)-2-oxoethyl]-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-hydroxyhexanamide.

What is the SMILES notation for 6-[[2-(benzylamino)-2-oxoethyl]-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-hydroxyhexanamide?

The canonical SMILES for 6-[[2-(benzylamino)-2-oxoethyl]-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-hydroxyhexanamide is CN(C)c1cccc2c(S(=O)(=O)N(CCCCCC(=O)NO)CC(=O)NCc3ccccc3)cccc12.

What is the InChIKey of 6-[[2-(benzylamino)-2-oxoethyl]-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-hydroxyhexanamide?

The InChIKey is MZVLQECJCSSXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O5S/c1-30(2)24-15-9-14-23-22(24)13-10-16-25(23)37(35,36)31(18-8-4-7-17-26(32)29-34)20-27(33)28-19-21-11-5-3-6-12-21/h3,5-6,9-16,34H,4,7-8,17-20H2,1-2H3,(H,28,33)(H,29,32).

What are the key properties of 6-[[2-(benzylamino)-2-oxoethyl]-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-hydroxyhexanamide?

6-[[2-(benzylamino)-2-oxoethyl]-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-hydroxyhexanamide has a molecular weight of 526.66 g/mol, XLogP of 3.28, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-(benzylamino)-2-oxoethyl]-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-hydroxyhexanamide is sourced from PubChem (CID 155512401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).