2-[6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]-1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine

C25H42N4O4S — CID 59270207

About 2-[6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]-1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine

2-[6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]-1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine (PubChem CID 59270207) has the molecular formula C25H42N4O4S and a molecular weight of 494.70 g/mol. Its IUPAC name is 2-[6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]-1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine.

Molecular Properties

• Compound Name: 2-[6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]-1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine
• PubChem CID: 59270207
• Molecular Formula: C25H42N4O4S
• Molecular Weight: 494.70 g/mol
• Exact Mass: 494.29
• IUPAC Name: 2-[6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]-1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine
• SMILES: Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCCC(NC(C)C)C(=O)C(C)C)c(C)c2c1OC(C)(C)C2
• InChI: InChI=1S/C25H42N4O4S/c1-14(2)21(30)20(28-15(3)4)11-10-12-27-24(26)29-34(31,32)23-17(6)16(5)22-19(18(23)7)13-25(8,9)33-22/h14-15,20,28H,10-13H2,1-9H3,(H3,26,27,29)
• InChIKey: CXZHTEPVWIWBAR-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 122.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.70
LogP ≤ 5	3.29
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]-1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine?

The IUPAC name of 2-[6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]-1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine (CID 59270207) is 2-[6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]-1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine.

What is the SMILES notation for 2-[6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]-1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine?

The canonical SMILES for 2-[6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]-1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine is Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCCC(NC(C)C)C(=O)C(C)C)c(C)c2c1OC(C)(C)C2.

What is the InChIKey of 2-[6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]-1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine?

The InChIKey is CXZHTEPVWIWBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N4O4S/c1-14(2)21(30)20(28-15(3)4)11-10-12-27-24(26)29-34(31,32)23-17(6)16(5)22-19(18(23)7)13-25(8,9)33-22/h14-15,20,28H,10-13H2,1-9H3,(H3,26,27,29).

What are the key properties of 2-[6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]-1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine?

2-[6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]-1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine has a molecular weight of 494.70 g/mol, XLogP of 3.29, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]-1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine is sourced from PubChem (CID 59270207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).