1-(4-methylphenyl)sulfonyl-3-(4-octadecanoylphenyl)urea

C32H48N2O4S — CID 21459629

IUPAC1-(4-methylphenyl)sulfonyl-3-(4-octadecanoylphenyl)urea
SMILESCCCCCCCCCCCCCCCCCC(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C32H48N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31(35)28-21-23-29(24-22-28)33-32(36)34-39(37,38)30-25-19-27(2)20-26-30/h19-26H,3-18H2,1-2H3,(H2,33,34,36)
InChIKeyBHNRAPIZZKQQJS-UHFFFAOYSA-N
MW556.81 g/mol
LogP8.95
Rot. Bonds20

About 1-(4-methylphenyl)sulfonyl-3-(4-octadecanoylphenyl)urea

1-(4-methylphenyl)sulfonyl-3-(4-octadecanoylphenyl)urea (PubChem CID 21459629) has the molecular formula C32H48N2O4S and a molecular weight of 556.81 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-3-(4-octadecanoylphenyl)urea.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-3-(4-octadecanoylphenyl)urea
PubChem CID21459629
Molecular FormulaC32H48N2O4S
Molecular Weight556.81 g/mol
Exact Mass556.33
IUPAC Name1-(4-methylphenyl)sulfonyl-3-(4-octadecanoylphenyl)urea
SMILESCCCCCCCCCCCCCCCCCC(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C32H48N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31(35)28-21-23-29(24-22-28)33-32(36)34-39(37,38)30-25-19-27(2)20-26-30/h19-26H,3-18H2,1-2H3,(H2,33,34,36)
InChIKeyBHNRAPIZZKQQJS-UHFFFAOYSA-N
XLogP8.95
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.81
LogP ≤ 58.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butylphenyl)-3-(4-methylphenyl)sulfonylurea
CID 3515825
N-(4-methylphenyl)sulfonyloctanamide
CID 13094109
1-(4-methylphenyl)sulfonyl-3-[4-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylphenyl]urea
CID 19387730
4-heptanoyl-N-(4-hydroxyphenyl)benzenesulfonamide
CID 19594335
1-(4-hydroxyphenyl)-3-(4-methylphenyl)sulfonylurea
CID 5268819
N-(4-nonanoylphenyl)acetamide
CID 65449309
1-(4-methylphenyl)sulfonyl-3-tetradecylurea
CID 21459633
1-(4-methylphenyl)sulfonyl-3-[1-[(4-methylphenyl)sulfonylcarbamoylamino]-2-oxohexadecyl]urea
CID 23176150
1-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl(11C)urea
CID 53343755
1-(4-methylphenyl)sulfonyl-3-[4-[3-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenoxy]propoxy]phenyl]urea
CID 139757137
9-(4-methylphenyl)sulfonylnonyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 22564965
1-(4-methylsulfonylphenyl)octan-1-one
CID 86016646

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-3-(4-octadecanoylphenyl)urea?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-3-(4-octadecanoylphenyl)urea (CID 21459629) is 1-(4-methylphenyl)sulfonyl-3-(4-octadecanoylphenyl)urea.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-3-(4-octadecanoylphenyl)urea?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-3-(4-octadecanoylphenyl)urea is CCCCCCCCCCCCCCCCCC(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-3-(4-octadecanoylphenyl)urea?
The InChIKey is BHNRAPIZZKQQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31(35)28-21-23-29(24-22-28)33-32(36)34-39(37,38)30-25-19-27(2)20-26-30/h19-26H,3-18H2,1-2H3,(H2,33,34,36).
What are the key properties of 1-(4-methylphenyl)sulfonyl-3-(4-octadecanoylphenyl)urea?
1-(4-methylphenyl)sulfonyl-3-(4-octadecanoylphenyl)urea has a molecular weight of 556.81 g/mol, XLogP of 8.95, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-3-(4-octadecanoylphenyl)urea is sourced from PubChem (CID 21459629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).