1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[3-[(4-hydrazinylphenyl)sulfamoyl]phenyl]urea

C32H45N5O4S — CID 57019678

About 1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[3-[(4-hydrazinylphenyl)sulfamoyl]phenyl]urea

1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[3-[(4-hydrazinylphenyl)sulfamoyl]phenyl]urea (PubChem CID 57019678) has the molecular formula C32H45N5O4S and a molecular weight of 595.81 g/mol. Its IUPAC name is 1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[3-[(4-hydrazinylphenyl)sulfamoyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[3-[(4-hydrazinylphenyl)sulfamoyl]phenyl]urea
• PubChem CID: 57019678
• Molecular Formula: C32H45N5O4S
• Molecular Weight: 595.81 g/mol
• Exact Mass: 595.32
• IUPAC Name: 1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[3-[(4-hydrazinylphenyl)sulfamoyl]phenyl]urea
• SMILES: CCC(C)(C)c1ccc(OCCCNC(=O)Nc2cccc(S(=O)(=O)Nc3ccc(NN)cc3)c2)c(C(C)(C)CC)c1
• InChI: InChI=1S/C32H45N5O4S/c1-7-31(3,4)23-13-18-29(28(21-23)32(5,6)8-2)41-20-10-19-34-30(38)35-26-11-9-12-27(22-26)42(39,40)37-25-16-14-24(36-33)15-17-25/h9,11-18,21-22,36-37H,7-8,10,19-20,33H2,1-6H3,(H2,34,35,38)
• InChIKey: JDUVASAZBOZNDZ-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 134.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.81
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[3-[(4-hydrazinylphenyl)sulfamoyl]phenyl]urea?

The IUPAC name of 1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[3-[(4-hydrazinylphenyl)sulfamoyl]phenyl]urea (CID 57019678) is 1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[3-[(4-hydrazinylphenyl)sulfamoyl]phenyl]urea.

What is the SMILES notation for 1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[3-[(4-hydrazinylphenyl)sulfamoyl]phenyl]urea?

The canonical SMILES for 1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[3-[(4-hydrazinylphenyl)sulfamoyl]phenyl]urea is CCC(C)(C)c1ccc(OCCCNC(=O)Nc2cccc(S(=O)(=O)Nc3ccc(NN)cc3)c2)c(C(C)(C)CC)c1.

What is the InChIKey of 1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[3-[(4-hydrazinylphenyl)sulfamoyl]phenyl]urea?

The InChIKey is JDUVASAZBOZNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N5O4S/c1-7-31(3,4)23-13-18-29(28(21-23)32(5,6)8-2)41-20-10-19-34-30(38)35-26-11-9-12-27(22-26)42(39,40)37-25-16-14-24(36-33)15-17-25/h9,11-18,21-22,36-37H,7-8,10,19-20,33H2,1-6H3,(H2,34,35,38).

What are the key properties of 1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[3-[(4-hydrazinylphenyl)sulfamoyl]phenyl]urea?

1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[3-[(4-hydrazinylphenyl)sulfamoyl]phenyl]urea has a molecular weight of 595.81 g/mol, XLogP of 6.74, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[3-[(4-hydrazinylphenyl)sulfamoyl]phenyl]urea is sourced from PubChem (CID 57019678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).