2-[3-(benzenesulfonamido)-2-oxo-4-(2-phenylethyl)-1-pyridinyl]-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide

C27H32N6O5S — CID 22943380

About 2-[3-(benzenesulfonamido)-2-oxo-4-(2-phenylethyl)-1-pyridinyl]-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide

2-[3-(benzenesulfonamido)-2-oxo-4-(2-phenylethyl)-1-pyridinyl]-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide (PubChem CID 22943380) has the molecular formula C27H32N6O5S and a molecular weight of 552.66 g/mol. Its IUPAC name is 2-[3-(benzenesulfonamido)-2-oxo-4-(2-phenylethyl)-1-pyridinyl]-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(benzenesulfonamido)-2-oxo-4-(2-phenylethyl)-1-pyridinyl]-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide
• PubChem CID: 22943380
• Molecular Formula: C27H32N6O5S
• Molecular Weight: 552.66 g/mol
• Exact Mass: 552.22
• IUPAC Name: 2-[3-(benzenesulfonamido)-2-oxo-4-(2-phenylethyl)-1-pyridinyl]-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide
• SMILES: NC(N)=NCCCC(C=O)NC(=O)Cn1ccc(CCc2ccccc2)c(NS(=O)(=O)c2ccccc2)c1=O
• InChI: InChI=1S/C27H32N6O5S/c28-27(29)30-16-7-10-22(19-34)31-24(35)18-33-17-15-21(14-13-20-8-3-1-4-9-20)25(26(33)36)32-39(37,38)23-11-5-2-6-12-23/h1-6,8-9,11-12,15,17,19,22,32H,7,10,13-14,16,18H2,(H,31,35)(H4,28,29,30)
• InChIKey: GXVHSUBUGMFTEE-UHFFFAOYSA-N
• XLogP: 1.17
• TPSA: 178.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.66
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 2-[3-(benzenesulfonamido)-2-oxo-4-(2-phenylethyl)-1-pyridinyl]-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide?

The IUPAC name of 2-[3-(benzenesulfonamido)-2-oxo-4-(2-phenylethyl)-1-pyridinyl]-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide (CID 22943380) is 2-[3-(benzenesulfonamido)-2-oxo-4-(2-phenylethyl)-1-pyridinyl]-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide.

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

The canonical SMILES for 2-[3-(benzenesulfonamido)-2-oxo-4-(2-phenylethyl)-1-pyridinyl]-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide is NC(N)=NCCCC(C=O)NC(=O)Cn1ccc(CCc2ccccc2)c(NS(=O)(=O)c2ccccc2)c1=O.

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

The InChIKey is GXVHSUBUGMFTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O5S/c28-27(29)30-16-7-10-22(19-34)31-24(35)18-33-17-15-21(14-13-20-8-3-1-4-9-20)25(26(33)36)32-39(37,38)23-11-5-2-6-12-23/h1-6,8-9,11-12,15,17,19,22,32H,7,10,13-14,16,18H2,(H,31,35)(H4,28,29,30).

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

2-[3-(benzenesulfonamido)-2-oxo-4-(2-phenylethyl)-1-pyridinyl]-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide has a molecular weight of 552.66 g/mol, XLogP of 1.17, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(benzenesulfonamido)-2-oxo-4-(2-phenylethyl)-1-pyridinyl]-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide is sourced from PubChem (CID 22943380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).