1-(didecylsulfamoyl)-3-[2,6-di(propan-2-yl)phenyl]urea

C33H61N3O3S — CID 10507456

IUPAC1-(didecylsulfamoyl)-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCCCCCCCCCCN(CCCCCCCCCC)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C33H61N3O3S/c1-7-9-11-13-15-17-19-21-26-36(27-22-20-18-16-14-12-10-8-2)40(38,39)35-33(37)34-32-30(28(3)4)24-23-25-31(32)29(5)6/h23-25,28-29H,7-22,26-27H2,1-6H3,(H2,34,35,37)
InChIKeyLZVGQASTEBPKJE-UHFFFAOYSA-N
MW579.94 g/mol
LogP9.88
Rot. Bonds23

About 1-(didecylsulfamoyl)-3-[2,6-di(propan-2-yl)phenyl]urea

1-(didecylsulfamoyl)-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 10507456) has the molecular formula C33H61N3O3S and a molecular weight of 579.94 g/mol. Its IUPAC name is 1-(didecylsulfamoyl)-3-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-(didecylsulfamoyl)-3-[2,6-di(propan-2-yl)phenyl]urea
PubChem CID10507456
Molecular FormulaC33H61N3O3S
Molecular Weight579.94 g/mol
Exact Mass579.44
IUPAC Name1-(didecylsulfamoyl)-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCCCCCCCCCCN(CCCCCCCCCC)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C33H61N3O3S/c1-7-9-11-13-15-17-19-21-26-36(27-22-20-18-16-14-12-10-8-2)40(38,39)35-33(37)34-32-30(28(3)4)24-23-25-31(32)29(5)6/h23-25,28-29H,7-22,26-27H2,1-6H3,(H2,34,35,37)
InChIKeyLZVGQASTEBPKJE-UHFFFAOYSA-N
XLogP9.88
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.94
LogP ≤ 59.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(didecylsulfamoyl)-3-[2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-(didecylsulfamoyl)-3-[2,6-di(propan-2-yl)phenyl]urea (CID 10507456) is 1-(didecylsulfamoyl)-3-[2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-(didecylsulfamoyl)-3-[2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-(didecylsulfamoyl)-3-[2,6-di(propan-2-yl)phenyl]urea is CCCCCCCCCCN(CCCCCCCCCC)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of 1-(didecylsulfamoyl)-3-[2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is LZVGQASTEBPKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H61N3O3S/c1-7-9-11-13-15-17-19-21-26-36(27-22-20-18-16-14-12-10-8-2)40(38,39)35-33(37)34-32-30(28(3)4)24-23-25-31(32)29(5)6/h23-25,28-29H,7-22,26-27H2,1-6H3,(H2,34,35,37).
What are the key properties of 1-(didecylsulfamoyl)-3-[2,6-di(propan-2-yl)phenyl]urea?
1-(didecylsulfamoyl)-3-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 579.94 g/mol, XLogP of 9.88, 23 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(didecylsulfamoyl)-3-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 10507456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).