1-[[5-(3,4-dichlorophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione

C18H22Cl2N2O5S — CID 58218152

IUPAC1-[[5-(3,4-dichlorophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione
SMILESCC(C)(CCCOCn1ccc(=O)[nH]c1=O)CS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H22Cl2N2O5S/c1-18(2,11-28(25,26)13-4-5-14(19)15(20)10-13)7-3-9-27-12-22-8-6-16(23)21-17(22)24/h4-6,8,10H,3,7,9,11-12H2,1-2H3,(H,21,23,24)
InChIKeyDWIZSIXXJSJIPX-UHFFFAOYSA-N
MW449.36 g/mol
LogP3.10
Rot. Bonds9

About 1-[[5-(3,4-dichlorophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione

1-[[5-(3,4-dichlorophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione (PubChem CID 58218152) has the molecular formula C18H22Cl2N2O5S and a molecular weight of 449.36 g/mol. Its IUPAC name is 1-[[5-(3,4-dichlorophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[[5-(3,4-dichlorophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione
PubChem CID58218152
Molecular FormulaC18H22Cl2N2O5S
Molecular Weight449.36 g/mol
Exact Mass448.06
IUPAC Name1-[[5-(3,4-dichlorophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione
SMILESCC(C)(CCCOCn1ccc(=O)[nH]c1=O)CS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H22Cl2N2O5S/c1-18(2,11-28(25,26)13-4-5-14(19)15(20)10-13)7-3-9-27-12-22-8-6-16(23)21-17(22)24/h4-6,8,10H,3,7,9,11-12H2,1-2H3,(H,21,23,24)
InChIKeyDWIZSIXXJSJIPX-UHFFFAOYSA-N
XLogP3.10
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.36
LogP ≤ 53.10
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-(3,4-dichlorophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[[5-(3,4-dichlorophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione (CID 58218152) is 1-[[5-(3,4-dichlorophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[[5-(3,4-dichlorophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[[5-(3,4-dichlorophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione is CC(C)(CCCOCn1ccc(=O)[nH]c1=O)CS(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[[5-(3,4-dichlorophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione?
The InChIKey is DWIZSIXXJSJIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N2O5S/c1-18(2,11-28(25,26)13-4-5-14(19)15(20)10-13)7-3-9-27-12-22-8-6-16(23)21-17(22)24/h4-6,8,10H,3,7,9,11-12H2,1-2H3,(H,21,23,24).
What are the key properties of 1-[[5-(3,4-dichlorophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione?
1-[[5-(3,4-dichlorophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione has a molecular weight of 449.36 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3,4-dichlorophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 58218152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).