1-[2,6-di(propan-2-yl)phenyl]-3-[methyl(tetradecyl)sulfamoyl]urea

C28H51N3O3S — CID 10649351

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-[methyl(tetradecyl)sulfamoyl]urea
SMILESCCCCCCCCCCCCCCN(C)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C28H51N3O3S/c1-7-8-9-10-11-12-13-14-15-16-17-18-22-31(6)35(33,34)30-28(32)29-27-25(23(2)3)20-19-21-26(27)24(4)5/h19-21,23-24H,7-18,22H2,1-6H3,(H2,29,30,32)
InChIKeyIHEUWNAVTSIKOZ-UHFFFAOYSA-N
MW509.80 g/mol
LogP7.93
Rot. Bonds18

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

1-[2,6-di(propan-2-yl)phenyl]-3-[methyl(tetradecyl)sulfamoyl]urea (PubChem CID 10649351) has the molecular formula C28H51N3O3S and a molecular weight of 509.80 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-[methyl(tetradecyl)sulfamoyl]urea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-[methyl(tetradecyl)sulfamoyl]urea
PubChem CID10649351
Molecular FormulaC28H51N3O3S
Molecular Weight509.80 g/mol
Exact Mass509.37
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-[methyl(tetradecyl)sulfamoyl]urea
SMILESCCCCCCCCCCCCCCN(C)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C28H51N3O3S/c1-7-8-9-10-11-12-13-14-15-16-17-18-22-31(6)35(33,34)30-28(32)29-27-25(23(2)3)20-19-21-26(27)24(4)5/h19-21,23-24H,7-18,22H2,1-6H3,(H2,29,30,32)
InChIKeyIHEUWNAVTSIKOZ-UHFFFAOYSA-N
XLogP7.93
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.80
LogP ≤ 57.93
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-[2,6-di(propan-2-yl)phenyl]-3-[methyl(tetradecyl)sulfamoyl]urea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[methyl(tetradecyl)sulfamoyl]urea (CID 10649351) is 1-[2,6-di(propan-2-yl)phenyl]-3-[methyl(tetradecyl)sulfamoyl]urea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-[methyl(tetradecyl)sulfamoyl]urea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-[methyl(tetradecyl)sulfamoyl]urea is CCCCCCCCCCCCCCN(C)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-[methyl(tetradecyl)sulfamoyl]urea?
The InChIKey is IHEUWNAVTSIKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51N3O3S/c1-7-8-9-10-11-12-13-14-15-16-17-18-22-31(6)35(33,34)30-28(32)29-27-25(23(2)3)20-19-21-26(27)24(4)5/h19-21,23-24H,7-18,22H2,1-6H3,(H2,29,30,32).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-[methyl(tetradecyl)sulfamoyl]urea?
1-[2,6-di(propan-2-yl)phenyl]-3-[methyl(tetradecyl)sulfamoyl]urea has a molecular weight of 509.80 g/mol, XLogP of 7.93, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-[methyl(tetradecyl)sulfamoyl]urea is sourced from PubChem (CID 10649351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).