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

C23H41N3O3S — CID 10812979

IUPAC1-(dipentylsulfamoyl)-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCCCCCN(CCCCC)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C23H41N3O3S/c1-7-9-11-16-26(17-12-10-8-2)30(28,29)25-23(27)24-22-20(18(3)4)14-13-15-21(22)19(5)6/h13-15,18-19H,7-12,16-17H2,1-6H3,(H2,24,25,27)
InChIKeyVKBQXKHRYJOEJF-UHFFFAOYSA-N
MW439.67 g/mol
LogP5.98
Rot. Bonds13

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

1-(dipentylsulfamoyl)-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 10812979) has the molecular formula C23H41N3O3S and a molecular weight of 439.67 g/mol. Its IUPAC name is 1-(dipentylsulfamoyl)-3-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-(dipentylsulfamoyl)-3-[2,6-di(propan-2-yl)phenyl]urea
PubChem CID10812979
Molecular FormulaC23H41N3O3S
Molecular Weight439.67 g/mol
Exact Mass439.29
IUPAC Name1-(dipentylsulfamoyl)-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCCCCCN(CCCCC)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C23H41N3O3S/c1-7-9-11-16-26(17-12-10-8-2)30(28,29)25-23(27)24-22-20(18(3)4)14-13-15-21(22)19(5)6/h13-15,18-19H,7-12,16-17H2,1-6H3,(H2,24,25,27)
InChIKeyVKBQXKHRYJOEJF-UHFFFAOYSA-N
XLogP5.98
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.67
LogP ≤ 55.98
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-(dipentylsulfamoyl)-3-[2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-(dipentylsulfamoyl)-3-[2,6-di(propan-2-yl)phenyl]urea (CID 10812979) is 1-(dipentylsulfamoyl)-3-[2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-(dipentylsulfamoyl)-3-[2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-(dipentylsulfamoyl)-3-[2,6-di(propan-2-yl)phenyl]urea is CCCCCN(CCCCC)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of 1-(dipentylsulfamoyl)-3-[2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is VKBQXKHRYJOEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N3O3S/c1-7-9-11-16-26(17-12-10-8-2)30(28,29)25-23(27)24-22-20(18(3)4)14-13-15-21(22)19(5)6/h13-15,18-19H,7-12,16-17H2,1-6H3,(H2,24,25,27).
What are the key properties of 1-(dipentylsulfamoyl)-3-[2,6-di(propan-2-yl)phenyl]urea?
1-(dipentylsulfamoyl)-3-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 439.67 g/mol, XLogP of 5.98, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dipentylsulfamoyl)-3-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 10812979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).