1-cyclooctyl-3-(4-methylphenyl)sulfonylurea

C16H24N2O3S — CID 13953

IUPAC1-cyclooctyl-3-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)NC2CCCCCCC2)cc1
InChIInChI=1S/C16H24N2O3S/c1-13-9-11-15(12-10-13)22(20,21)18-16(19)17-14-7-5-3-2-4-6-8-14/h9-12,14H,2-8H2,1H3,(H2,17,18,19)
InChIKeyXTOBSLUVJNOXGB-UHFFFAOYSA-N
MW324.45 g/mol
LogP3.10
Rot. Bonds3

About 1-cyclooctyl-3-(4-methylphenyl)sulfonylurea

1-cyclooctyl-3-(4-methylphenyl)sulfonylurea (PubChem CID 13953) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is 1-cyclooctyl-3-(4-methylphenyl)sulfonylurea.

Molecular Properties

Compound Name1-cyclooctyl-3-(4-methylphenyl)sulfonylurea
PubChem CID13953
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name1-cyclooctyl-3-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)NC2CCCCCCC2)cc1
InChIInChI=1S/C16H24N2O3S/c1-13-9-11-15(12-10-13)22(20,21)18-16(19)17-14-7-5-3-2-4-6-8-14/h9-12,14H,2-8H2,1H3,(H2,17,18,19)
InChIKeyXTOBSLUVJNOXGB-UHFFFAOYSA-N
XLogP3.10
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclooctyl-3-(4-methylphenyl)sulfonylurea?
The IUPAC name of 1-cyclooctyl-3-(4-methylphenyl)sulfonylurea (CID 13953) is 1-cyclooctyl-3-(4-methylphenyl)sulfonylurea.
What is the SMILES notation for 1-cyclooctyl-3-(4-methylphenyl)sulfonylurea?
The canonical SMILES for 1-cyclooctyl-3-(4-methylphenyl)sulfonylurea is Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCCCC2)cc1.
What is the InChIKey of 1-cyclooctyl-3-(4-methylphenyl)sulfonylurea?
The InChIKey is XTOBSLUVJNOXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-13-9-11-15(12-10-13)22(20,21)18-16(19)17-14-7-5-3-2-4-6-8-14/h9-12,14H,2-8H2,1H3,(H2,17,18,19).
What are the key properties of 1-cyclooctyl-3-(4-methylphenyl)sulfonylurea?
1-cyclooctyl-3-(4-methylphenyl)sulfonylurea has a molecular weight of 324.45 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclooctyl-3-(4-methylphenyl)sulfonylurea is sourced from PubChem (CID 13953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).