N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-[(3,4-dimethoxyphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide

C21H28N6O7S — CID 22943369

About N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-[(3,4-dimethoxyphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide

N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-[(3,4-dimethoxyphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide (PubChem CID 22943369) has the molecular formula C21H28N6O7S and a molecular weight of 508.56 g/mol. Its IUPAC name is N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-[(3,4-dimethoxyphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-[(3,4-dimethoxyphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide
• PubChem CID: 22943369
• Molecular Formula: C21H28N6O7S
• Molecular Weight: 508.56 g/mol
• Exact Mass: 508.17
• IUPAC Name: N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-[(3,4-dimethoxyphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide
• SMILES: COc1ccc(S(=O)(=O)Nc2cccn(CC(=O)NC(C=O)CCCN=C(N)N)c2=O)cc1OC
• InChI: InChI=1S/C21H28N6O7S/c1-33-17-8-7-15(11-18(17)34-2)35(31,32)26-16-6-4-10-27(20(16)30)12-19(29)25-14(13-28)5-3-9-24-21(22)23/h4,6-8,10-11,13-14,26H,3,5,9,12H2,1-2H3,(H,25,29)(H4,22,23,24)
• InChIKey: HLYPOFXSVAITGN-UHFFFAOYSA-N
• XLogP: -0.60
• TPSA: 197.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.56
LogP ≤ 5	-0.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-[(3,4-dimethoxyphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide?

The IUPAC name of N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-[(3,4-dimethoxyphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide (CID 22943369) is N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-[(3,4-dimethoxyphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide.

What is the SMILES notation for N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-[(3,4-dimethoxyphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide?

The canonical SMILES for N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-[(3,4-dimethoxyphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide is COc1ccc(S(=O)(=O)Nc2cccn(CC(=O)NC(C=O)CCCN=C(N)N)c2=O)cc1OC.

What is the InChIKey of N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-[(3,4-dimethoxyphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide?

The InChIKey is HLYPOFXSVAITGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O7S/c1-33-17-8-7-15(11-18(17)34-2)35(31,32)26-16-6-4-10-27(20(16)30)12-19(29)25-14(13-28)5-3-9-24-21(22)23/h4,6-8,10-11,13-14,26H,3,5,9,12H2,1-2H3,(H,25,29)(H4,22,23,24).

What are the key properties of N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-[(3,4-dimethoxyphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide?

N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-[(3,4-dimethoxyphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide has a molecular weight of 508.56 g/mol, XLogP of -0.60, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-[(3,4-dimethoxyphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide is sourced from PubChem (CID 22943369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).