1-(dioctylsulfamoyl)-3-(2,6-dipropylphenyl)urea

C29H53N3O3S — CID 67859948

IUPAC1-(dioctylsulfamoyl)-3-(2,6-dipropylphenyl)urea
SMILESCCCCCCCCN(CCCCCCCC)S(=O)(=O)NC(=O)Nc1c(CCC)cccc1CCC
InChIInChI=1S/C29H53N3O3S/c1-5-9-11-13-15-17-24-32(25-18-16-14-12-10-6-2)36(34,35)31-29(33)30-28-26(20-7-3)22-19-23-27(28)21-8-4/h19,22-23H,5-18,20-21,24-25H2,1-4H3,(H2,30,31,33)
InChIKeyKMEKPXKLNFUPJT-UHFFFAOYSA-N
MW523.83 g/mol
LogP7.98
Rot. Bonds21

About 1-(dioctylsulfamoyl)-3-(2,6-dipropylphenyl)urea

1-(dioctylsulfamoyl)-3-(2,6-dipropylphenyl)urea (PubChem CID 67859948) has the molecular formula C29H53N3O3S and a molecular weight of 523.83 g/mol. Its IUPAC name is 1-(dioctylsulfamoyl)-3-(2,6-dipropylphenyl)urea.

Molecular Properties

Compound Name1-(dioctylsulfamoyl)-3-(2,6-dipropylphenyl)urea
PubChem CID67859948
Molecular FormulaC29H53N3O3S
Molecular Weight523.83 g/mol
Exact Mass523.38
IUPAC Name1-(dioctylsulfamoyl)-3-(2,6-dipropylphenyl)urea
SMILESCCCCCCCCN(CCCCCCCC)S(=O)(=O)NC(=O)Nc1c(CCC)cccc1CCC
InChIInChI=1S/C29H53N3O3S/c1-5-9-11-13-15-17-24-32(25-18-16-14-12-10-6-2)36(34,35)31-29(33)30-28-26(20-7-3)22-19-23-27(28)21-8-4/h19,22-23H,5-18,20-21,24-25H2,1-4H3,(H2,30,31,33)
InChIKeyKMEKPXKLNFUPJT-UHFFFAOYSA-N
XLogP7.98
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.83
LogP ≤ 57.98
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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Related Compounds

1-[2,6-di(propan-2-yl)phenyl]-3-[methyl(octadecyl)sulfamoyl]urea
CID 10578886
[2,6-di(propan-2-yl)phenyl] N-(dihexylsulfamoyl)carbamate
CID 10766697
1-(2,6-dipropylphenyl)-3-(2-undecyl-1,2,4-triazol-3-yl)urea
CID 19780337
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
1-[2,6-bis(1-amino-5-methylhexyl)phenyl]-3-[butyl(methyl)sulfamoyl]urea
CID 67830237
3-[methylsulfonyl(pentyl)amino]-N-phenylpropanamide
CID 113141302
sulfuric acid;1,2,3-trihexadecylbenzene
CID 172861060
sulfuric acid;1,2,3-trioctylbenzene
CID 172814095
(Z)-N-(2,6-diethylphenyl)octadec-9-enamide
CID 15743064
dipropylsulfamoylcarbamic acid
CID 141168649
bis(1-(N'-butylcarbamimidoyl)-3-(2,6-diethylphenyl)urea);1-(2,6-diethylphenyl)-3-(N'-pentylcarbamimidoyl)urea
CID 163626796

Frequently Asked Questions

What is the IUPAC name of 1-(dioctylsulfamoyl)-3-(2,6-dipropylphenyl)urea?
The IUPAC name of 1-(dioctylsulfamoyl)-3-(2,6-dipropylphenyl)urea (CID 67859948) is 1-(dioctylsulfamoyl)-3-(2,6-dipropylphenyl)urea.
What is the SMILES notation for 1-(dioctylsulfamoyl)-3-(2,6-dipropylphenyl)urea?
The canonical SMILES for 1-(dioctylsulfamoyl)-3-(2,6-dipropylphenyl)urea is CCCCCCCCN(CCCCCCCC)S(=O)(=O)NC(=O)Nc1c(CCC)cccc1CCC.
What is the InChIKey of 1-(dioctylsulfamoyl)-3-(2,6-dipropylphenyl)urea?
The InChIKey is KMEKPXKLNFUPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H53N3O3S/c1-5-9-11-13-15-17-24-32(25-18-16-14-12-10-6-2)36(34,35)31-29(33)30-28-26(20-7-3)22-19-23-27(28)21-8-4/h19,22-23H,5-18,20-21,24-25H2,1-4H3,(H2,30,31,33).
What are the key properties of 1-(dioctylsulfamoyl)-3-(2,6-dipropylphenyl)urea?
1-(dioctylsulfamoyl)-3-(2,6-dipropylphenyl)urea has a molecular weight of 523.83 g/mol, XLogP of 7.98, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dioctylsulfamoyl)-3-(2,6-dipropylphenyl)urea is sourced from PubChem (CID 67859948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).