[2,6-di(propan-2-yl)phenyl] N-(dihexylsulfamoyl)carbamate

C25H44N2O4S — CID 10766697

IUPAC[2,6-di(propan-2-yl)phenyl] N-(dihexylsulfamoyl)carbamate
SMILESCCCCCCN(CCCCCC)S(=O)(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C25H44N2O4S/c1-7-9-11-13-18-27(19-14-12-10-8-2)32(29,30)26-25(28)31-24-22(20(3)4)16-15-17-23(24)21(5)6/h15-17,20-21H,7-14,18-19H2,1-6H3,(H,26,28)
InChIKeyJFQJMFYZXFSZPL-UHFFFAOYSA-N
MW468.70 g/mol
LogP6.73
Rot. Bonds15

About [2,6-di(propan-2-yl)phenyl] N-(dihexylsulfamoyl)carbamate

[2,6-di(propan-2-yl)phenyl] N-(dihexylsulfamoyl)carbamate (PubChem CID 10766697) has the molecular formula C25H44N2O4S and a molecular weight of 468.70 g/mol. Its IUPAC name is [2,6-di(propan-2-yl)phenyl] N-(dihexylsulfamoyl)carbamate.

Molecular Properties

Compound Name[2,6-di(propan-2-yl)phenyl] N-(dihexylsulfamoyl)carbamate
PubChem CID10766697
Molecular FormulaC25H44N2O4S
Molecular Weight468.70 g/mol
Exact Mass468.30
IUPAC Name[2,6-di(propan-2-yl)phenyl] N-(dihexylsulfamoyl)carbamate
SMILESCCCCCCN(CCCCCC)S(=O)(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C25H44N2O4S/c1-7-9-11-13-18-27(19-14-12-10-8-2)32(29,30)26-25(28)31-24-22(20(3)4)16-15-17-23(24)21(5)6/h15-17,20-21H,7-14,18-19H2,1-6H3,(H,26,28)
InChIKeyJFQJMFYZXFSZPL-UHFFFAOYSA-N
XLogP6.73
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.70
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2,6-di(propan-2-yl)phenyl] 2-(dioctylsulfamoyl)acetate
CID 57073198
1-[2,6-di(propan-2-yl)phenyl]-3-[methyl(octadecyl)sulfamoyl]urea
CID 10578886
1-(dioctylsulfamoyl)-3-(2,6-dipropylphenyl)urea
CID 67859948
[2,6-di(propan-2-yl)phenyl] N-hydroxycarbamate
CID 117064047
1-decan-2-ylsulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea
CID 10432503
1-[(didodecylamino)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea;N-dodecyldodecan-1-amine
CID 88503854
1-[2,6-di(propan-2-yl)phenyl]-3-(hexylsulfamoyl)urea
CID 10667693
[2,6-di(propan-2-yl)phenyl] 4-[2-(dibutylamino)ethylamino]-4-oxobutanoate
CID 11464640
sodium dibutylsulfamoyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]azanide
CID 10694102
[4-nitro-2,6-di(propan-2-yl)phenyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate
CID 10553612
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

Frequently Asked Questions

What is the IUPAC name of [2,6-di(propan-2-yl)phenyl] N-(dihexylsulfamoyl)carbamate?
The IUPAC name of [2,6-di(propan-2-yl)phenyl] N-(dihexylsulfamoyl)carbamate (CID 10766697) is [2,6-di(propan-2-yl)phenyl] N-(dihexylsulfamoyl)carbamate.
What is the SMILES notation for [2,6-di(propan-2-yl)phenyl] N-(dihexylsulfamoyl)carbamate?
The canonical SMILES for [2,6-di(propan-2-yl)phenyl] N-(dihexylsulfamoyl)carbamate is CCCCCCN(CCCCCC)S(=O)(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of [2,6-di(propan-2-yl)phenyl] N-(dihexylsulfamoyl)carbamate?
The InChIKey is JFQJMFYZXFSZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N2O4S/c1-7-9-11-13-18-27(19-14-12-10-8-2)32(29,30)26-25(28)31-24-22(20(3)4)16-15-17-23(24)21(5)6/h15-17,20-21H,7-14,18-19H2,1-6H3,(H,26,28).
What are the key properties of [2,6-di(propan-2-yl)phenyl] N-(dihexylsulfamoyl)carbamate?
[2,6-di(propan-2-yl)phenyl] N-(dihexylsulfamoyl)carbamate has a molecular weight of 468.70 g/mol, XLogP of 6.73, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-di(propan-2-yl)phenyl] N-(dihexylsulfamoyl)carbamate is sourced from PubChem (CID 10766697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).