1-[[5-(2-chlorophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione

C18H23ClN2O5S — CID 58218306

IUPAC1-[[5-(2-chlorophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione
SMILESCC(C)(CCCOCn1ccc(=O)[nH]c1=O)CS(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C18H23ClN2O5S/c1-18(2,12-27(24,25)15-7-4-3-6-14(15)19)9-5-11-26-13-21-10-8-16(22)20-17(21)23/h3-4,6-8,10H,5,9,11-13H2,1-2H3,(H,20,22,23)
InChIKeySSUSOLKZLZBWKY-UHFFFAOYSA-N
MW414.91 g/mol
LogP2.44
Rot. Bonds9

About 1-[[5-(2-chlorophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione

1-[[5-(2-chlorophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione (PubChem CID 58218306) has the molecular formula C18H23ClN2O5S and a molecular weight of 414.91 g/mol. Its IUPAC name is 1-[[5-(2-chlorophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[[5-(2-chlorophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione
PubChem CID58218306
Molecular FormulaC18H23ClN2O5S
Molecular Weight414.91 g/mol
Exact Mass414.10
IUPAC Name1-[[5-(2-chlorophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione
SMILESCC(C)(CCCOCn1ccc(=O)[nH]c1=O)CS(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C18H23ClN2O5S/c1-18(2,12-27(24,25)15-7-4-3-6-14(15)19)9-5-11-26-13-21-10-8-16(22)20-17(21)23/h3-4,6-8,10H,5,9,11-13H2,1-2H3,(H,20,22,23)
InChIKeySSUSOLKZLZBWKY-UHFFFAOYSA-N
XLogP2.44
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-chlorophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[[5-(2-chlorophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione (CID 58218306) is 1-[[5-(2-chlorophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[[5-(2-chlorophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[[5-(2-chlorophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione is CC(C)(CCCOCn1ccc(=O)[nH]c1=O)CS(=O)(=O)c1ccccc1Cl.
What is the InChIKey of 1-[[5-(2-chlorophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione?
The InChIKey is SSUSOLKZLZBWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O5S/c1-18(2,12-27(24,25)15-7-4-3-6-14(15)19)9-5-11-26-13-21-10-8-16(22)20-17(21)23/h3-4,6-8,10H,5,9,11-13H2,1-2H3,(H,20,22,23).
What are the key properties of 1-[[5-(2-chlorophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione?
1-[[5-(2-chlorophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione has a molecular weight of 414.91 g/mol, XLogP of 2.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-chlorophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 58218306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).