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

C18H22Cl2N2O5S — CID 58218398

IUPAC1-[[5-(3,5-dichlorophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione
SMILESCC(C)(CCCOCn1ccc(=O)[nH]c1=O)CS(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H22Cl2N2O5S/c1-18(2,11-28(25,26)15-9-13(19)8-14(20)10-15)5-3-7-27-12-22-6-4-16(23)21-17(22)24/h4,6,8-10H,3,5,7,11-12H2,1-2H3,(H,21,23,24)
InChIKeyKBGCEUKJBGGBPM-UHFFFAOYSA-N
MW449.36 g/mol
LogP3.10
Rot. Bonds9

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

1-[[5-(3,5-dichlorophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione (PubChem CID 58218398) has the molecular formula C18H22Cl2N2O5S and a molecular weight of 449.36 g/mol. Its IUPAC name is 1-[[5-(3,5-dichlorophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[[5-(3,5-dichlorophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione
PubChem CID58218398
Molecular FormulaC18H22Cl2N2O5S
Molecular Weight449.36 g/mol
Exact Mass448.06
IUPAC Name1-[[5-(3,5-dichlorophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione
SMILESCC(C)(CCCOCn1ccc(=O)[nH]c1=O)CS(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H22Cl2N2O5S/c1-18(2,11-28(25,26)15-9-13(19)8-14(20)10-15)5-3-7-27-12-22-6-4-16(23)21-17(22)24/h4,6,8-10H,3,5,7,11-12H2,1-2H3,(H,21,23,24)
InChIKeyKBGCEUKJBGGBPM-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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Related Compounds

3-chloro-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide
CID 57386787
3,5-dichloro-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide
CID 67022086
1-[[5-(3-Fluorophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione
CID 58218503
1-[5-(2-Chlorophenyl)sulfonyl-4,4-dimethylpentyl]pyrimidine-2,4-dione
CID 58218115
1-[[5-(3,4-Dichlorophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione
CID 58218152
1-[[5-(2-Chlorophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione
CID 58218306
1-[[4,4-Dimethyl-5-(2-methylphenyl)sulfonylpentoxy]methyl]pyrimidine-2,4-dione
CID 58218343
1-[[5-(Benzenesulfonyl)-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione
CID 58218359
1-[[5-(4-Chlorophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione
CID 58218399
1-[[5-(3-Chlorophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione
CID 58218462
1-[[4,4-Dimethyl-5-(4-methylphenyl)sulfonylpentoxy]methyl]pyrimidine-2,4-dione
CID 58218472
1-[[4,4-dimethyl-5-[3-[(Z)-prop-1-enyl]phenyl]sulfonylpentoxy]methyl]pyrimidine-2,4-dione
CID 58218496

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(3,5-dichlorophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[[5-(3,5-dichlorophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione (CID 58218398) is 1-[[5-(3,5-dichlorophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[[5-(3,5-dichlorophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[[5-(3,5-dichlorophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione is CC(C)(CCCOCn1ccc(=O)[nH]c1=O)CS(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-[[5-(3,5-dichlorophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione?
The InChIKey is KBGCEUKJBGGBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N2O5S/c1-18(2,11-28(25,26)15-9-13(19)8-14(20)10-15)5-3-7-27-12-22-6-4-16(23)21-17(22)24/h4,6,8-10H,3,5,7,11-12H2,1-2H3,(H,21,23,24).
What are the key properties of 1-[[5-(3,5-dichlorophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione?
1-[[5-(3,5-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-(3,5-dichlorophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 58218398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).