5-[[[4-[[amino(diazenyl)methylidene]carbamoyl]phenyl]methyl-(4-tert-butylphenyl)carbamoyl]amino]-2-butoxybenzenesulfinic acid

C30H36N6O5S — CID 142027208

About 5-[[[4-[[amino(diazenyl)methylidene]carbamoyl]phenyl]methyl-(4-tert-butylphenyl)carbamoyl]amino]-2-butoxybenzenesulfinic acid

5-[[[4-[[amino(diazenyl)methylidene]carbamoyl]phenyl]methyl-(4-tert-butylphenyl)carbamoyl]amino]-2-butoxybenzenesulfinic acid (PubChem CID 142027208) has the molecular formula C30H36N6O5S and a molecular weight of 592.72 g/mol. Its IUPAC name is 5-[[[4-[[amino(diazenyl)methylidene]carbamoyl]phenyl]methyl-(4-tert-butylphenyl)carbamoyl]amino]-2-butoxybenzenesulfinic acid.

Molecular Properties

• Compound Name: 5-[[[4-[[amino(diazenyl)methylidene]carbamoyl]phenyl]methyl-(4-tert-butylphenyl)carbamoyl]amino]-2-butoxybenzenesulfinic acid
• PubChem CID: 142027208
• Molecular Formula: C30H36N6O5S
• Molecular Weight: 592.72 g/mol
• Exact Mass: 592.25
• IUPAC Name: 5-[[[4-[[amino(diazenyl)methylidene]carbamoyl]phenyl]methyl-(4-tert-butylphenyl)carbamoyl]amino]-2-butoxybenzenesulfinic acid
• SMILES: [H]/N=N/C(N)=N\C(=O)c1ccc(CN(C(=O)Nc2ccc(OCCCC)c(S(=O)O)c2)c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C30H36N6O5S/c1-5-6-17-41-25-16-13-23(18-26(25)42(39)40)33-29(38)36(24-14-11-22(12-15-24)30(2,3)4)19-20-7-9-21(10-8-20)27(37)34-28(31)35-32/h7-16,18,32H,5-6,17,19H2,1-4H3,(H,33,38)(H,39,40)(H2,31,34,37)/b35-32+
• InChIKey: VRFWTKHASWUBCH-LVYIWIAJSA-N
• XLogP: 6.47
• TPSA: 170.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.72
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 5-[[[4-[[amino(diazenyl)methylidene]carbamoyl]phenyl]methyl-(4-tert-butylphenyl)carbamoyl]amino]-2-butoxybenzenesulfinic acid?

The IUPAC name of 5-[[[4-[[amino(diazenyl)methylidene]carbamoyl]phenyl]methyl-(4-tert-butylphenyl)carbamoyl]amino]-2-butoxybenzenesulfinic acid (CID 142027208) is 5-[[[4-[[amino(diazenyl)methylidene]carbamoyl]phenyl]methyl-(4-tert-butylphenyl)carbamoyl]amino]-2-butoxybenzenesulfinic acid.

What is the SMILES notation for 5-[[[4-[[amino(diazenyl)methylidene]carbamoyl]phenyl]methyl-(4-tert-butylphenyl)carbamoyl]amino]-2-butoxybenzenesulfinic acid?

The canonical SMILES for 5-[[[4-[[amino(diazenyl)methylidene]carbamoyl]phenyl]methyl-(4-tert-butylphenyl)carbamoyl]amino]-2-butoxybenzenesulfinic acid is [H]/N=N/C(N)=N\C(=O)c1ccc(CN(C(=O)Nc2ccc(OCCCC)c(S(=O)O)c2)c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 5-[[[4-[[amino(diazenyl)methylidene]carbamoyl]phenyl]methyl-(4-tert-butylphenyl)carbamoyl]amino]-2-butoxybenzenesulfinic acid?

The InChIKey is VRFWTKHASWUBCH-LVYIWIAJSA-N. The full InChI is InChI=1S/C30H36N6O5S/c1-5-6-17-41-25-16-13-23(18-26(25)42(39)40)33-29(38)36(24-14-11-22(12-15-24)30(2,3)4)19-20-7-9-21(10-8-20)27(37)34-28(31)35-32/h7-16,18,32H,5-6,17,19H2,1-4H3,(H,33,38)(H,39,40)(H2,31,34,37)/b35-32+.

What are the key properties of 5-[[[4-[[amino(diazenyl)methylidene]carbamoyl]phenyl]methyl-(4-tert-butylphenyl)carbamoyl]amino]-2-butoxybenzenesulfinic acid?

5-[[[4-[[amino(diazenyl)methylidene]carbamoyl]phenyl]methyl-(4-tert-butylphenyl)carbamoyl]amino]-2-butoxybenzenesulfinic acid has a molecular weight of 592.72 g/mol, XLogP of 6.47, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[4-[[amino(diazenyl)methylidene]carbamoyl]phenyl]methyl-(4-tert-butylphenyl)carbamoyl]amino]-2-butoxybenzenesulfinic acid is sourced from PubChem (CID 142027208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).