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

C25H45N3O3S — CID 10528259

IUPAC1-(dihexylsulfamoyl)-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCCCCCCN(CCCCCC)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C25H45N3O3S/c1-7-9-11-13-18-28(19-14-12-10-8-2)32(30,31)27-25(29)26-24-22(20(3)4)16-15-17-23(24)21(5)6/h15-17,20-21H,7-14,18-19H2,1-6H3,(H2,26,27,29)
InChIKeyTXSFBRUOSHPHAJ-UHFFFAOYSA-N
MW467.72 g/mol
LogP6.76
Rot. Bonds15

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

1-(dihexylsulfamoyl)-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 10528259) has the molecular formula C25H45N3O3S and a molecular weight of 467.72 g/mol. Its IUPAC name is 1-(dihexylsulfamoyl)-3-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-(dihexylsulfamoyl)-3-[2,6-di(propan-2-yl)phenyl]urea
PubChem CID10528259
Molecular FormulaC25H45N3O3S
Molecular Weight467.72 g/mol
Exact Mass467.32
IUPAC Name1-(dihexylsulfamoyl)-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCCCCCCN(CCCCCC)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C25H45N3O3S/c1-7-9-11-13-18-28(19-14-12-10-8-2)32(30,31)27-25(29)26-24-22(20(3)4)16-15-17-23(24)21(5)6/h15-17,20-21H,7-14,18-19H2,1-6H3,(H2,26,27,29)
InChIKeyTXSFBRUOSHPHAJ-UHFFFAOYSA-N
XLogP6.76
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.72
LogP ≤ 56.76
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-(dihexylsulfamoyl)-3-[2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-(dihexylsulfamoyl)-3-[2,6-di(propan-2-yl)phenyl]urea (CID 10528259) is 1-(dihexylsulfamoyl)-3-[2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-(dihexylsulfamoyl)-3-[2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-(dihexylsulfamoyl)-3-[2,6-di(propan-2-yl)phenyl]urea is CCCCCCN(CCCCCC)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of 1-(dihexylsulfamoyl)-3-[2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is TXSFBRUOSHPHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45N3O3S/c1-7-9-11-13-18-28(19-14-12-10-8-2)32(30,31)27-25(29)26-24-22(20(3)4)16-15-17-23(24)21(5)6/h15-17,20-21H,7-14,18-19H2,1-6H3,(H2,26,27,29).
What are the key properties of 1-(dihexylsulfamoyl)-3-[2,6-di(propan-2-yl)phenyl]urea?
1-(dihexylsulfamoyl)-3-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 467.72 g/mol, XLogP of 6.76, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dihexylsulfamoyl)-3-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 10528259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).