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

C23H40N2O3S — CID 10432503

IUPAC1-decan-2-ylsulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCCCCCCCCC(C)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C23H40N2O3S/c1-7-8-9-10-11-12-14-19(6)29(27,28)25-23(26)24-22-20(17(2)3)15-13-16-21(22)18(4)5/h13,15-19H,7-12,14H2,1-6H3,(H2,24,25,26)
InChIKeyUSMQNIYTZPKOQP-UHFFFAOYSA-N
MW424.65 g/mol
LogP6.52
Rot. Bonds12

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

1-decan-2-ylsulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 10432503) has the molecular formula C23H40N2O3S and a molecular weight of 424.65 g/mol. Its IUPAC name is 1-decan-2-ylsulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-decan-2-ylsulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea
PubChem CID10432503
Molecular FormulaC23H40N2O3S
Molecular Weight424.65 g/mol
Exact Mass424.28
IUPAC Name1-decan-2-ylsulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCCCCCCCCC(C)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C23H40N2O3S/c1-7-8-9-10-11-12-14-19(6)29(27,28)25-23(26)24-22-20(17(2)3)15-13-16-21(22)18(4)5/h13,15-19H,7-12,14H2,1-6H3,(H2,24,25,26)
InChIKeyUSMQNIYTZPKOQP-UHFFFAOYSA-N
XLogP6.52
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.65
LogP ≤ 56.52
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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Related Compounds

1-[2,6-di(propan-2-yl)phenyl]-3-(1-phenyltetradecylsulfonyl)urea
CID 19611842
1-[2,6-di(propan-2-yl)phenyl]-3-dodecan-2-ylurea
CID 141032891
1-[2,6-di(propan-2-yl)phenyl]-3-(hexylsulfamoyl)urea
CID 10667693
1-[2,6-di(propan-2-yl)phenyl]-3-[methyl(octadecyl)sulfamoyl]urea
CID 10578886
1-[2,6-di(propan-2-yl)phenyl]-3-octadecylurea
CID 10434973
dodecan-2-yl N-[[2,6-di(propan-2-yl)phenyl]carbamoyl]carbamate
CID 10025826
1-[(didodecylamino)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea;N-dodecyldodecan-1-amine
CID 88503854
2-[[2,6-di(propan-2-yl)phenyl]sulfamoyl]octanamide
CID 57289786
1,3-bis[2,6-di(propan-2-yl)phenyl]urea
CID 12058189
1-(dimethylsulfamoyl)-3-[2,6-di(propan-2-yl)phenyl]urea
CID 10711308
1-(2,2-diethyldodecyl)-3-[2,6-di(propan-2-yl)phenyl]urea
CID 10049142
1-(3-decyl-1,2-oxazol-5-yl)-3-[2,6-di(propan-2-yl)phenyl]urea
CID 11796760

Frequently Asked Questions

What is the IUPAC name of 1-decan-2-ylsulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-decan-2-ylsulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea (CID 10432503) is 1-decan-2-ylsulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-decan-2-ylsulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-decan-2-ylsulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea is CCCCCCCCC(C)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of 1-decan-2-ylsulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is USMQNIYTZPKOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N2O3S/c1-7-8-9-10-11-12-14-19(6)29(27,28)25-23(26)24-22-20(17(2)3)15-13-16-21(22)18(4)5/h13,15-19H,7-12,14H2,1-6H3,(H2,24,25,26).
What are the key properties of 1-decan-2-ylsulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea?
1-decan-2-ylsulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 424.65 g/mol, XLogP of 6.52, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decan-2-ylsulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 10432503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).