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

C18H24N2O5S — CID 58218359

IUPAC1-[[5-(benzenesulfonyl)-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione
SMILESCC(C)(CCCOCn1ccc(=O)[nH]c1=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H24N2O5S/c1-18(2,13-26(23,24)15-7-4-3-5-8-15)10-6-12-25-14-20-11-9-16(21)19-17(20)22/h3-5,7-9,11H,6,10,12-14H2,1-2H3,(H,19,21,22)
InChIKeyJDNIMTLJVRCOGE-UHFFFAOYSA-N
MW380.47 g/mol
LogP1.79
Rot. Bonds9

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

1-[[5-(benzenesulfonyl)-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione (PubChem CID 58218359) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is 1-[[5-(benzenesulfonyl)-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[[5-(benzenesulfonyl)-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione
PubChem CID58218359
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Name1-[[5-(benzenesulfonyl)-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione
SMILESCC(C)(CCCOCn1ccc(=O)[nH]c1=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H24N2O5S/c1-18(2,13-26(23,24)15-7-4-3-5-8-15)10-6-12-25-14-20-11-9-16(21)19-17(20)22/h3-5,7-9,11H,6,10,12-14H2,1-2H3,(H,19,21,22)
InChIKeyJDNIMTLJVRCOGE-UHFFFAOYSA-N
XLogP1.79
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 51.79
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

N-{5-[(2,4-Dioxo-3,4-Dihydropyrimidin-1(2h)-Yl)methoxy]-2-Methylpentan-2-Yl}benzenesulfonamide
CID 49795041
N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]-3-fluorobenzenesulfonamide
CID 67021971
1-[[5-(3-Fluorophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione
CID 58218503
1-[2-(Benzenesulfinyl)ethoxymethyl]-5-methyl-pyrimidine-2,4-dione
CID 396179
1-[3-(Benzenesulfinyl)propoxymethyl]-5-methyl-pyrimidine-2,4-dione
CID 397698
1-[[5-(3,4-Dichlorophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione
CID 58218152
1-[[5-(3-Bromophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione
CID 58218174
1-[3-[(2R)-2-phenylbutyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione
CID 58218177
1-[3-(2-Methyl-2-phenylpropyl)sulfonylpropoxymethyl]pyrimidine-2,4-dione
CID 58218183
1-[[5-(2-Bromophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione
CID 58218212
1-[3-[(2R)-2-phenylpropyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione
CID 58218239
1-[[5-(2-Isocyanophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione
CID 58218251

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(benzenesulfonyl)-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[[5-(benzenesulfonyl)-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione (CID 58218359) is 1-[[5-(benzenesulfonyl)-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[[5-(benzenesulfonyl)-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[[5-(benzenesulfonyl)-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione is CC(C)(CCCOCn1ccc(=O)[nH]c1=O)CS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[[5-(benzenesulfonyl)-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione?
The InChIKey is JDNIMTLJVRCOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-18(2,13-26(23,24)15-7-4-3-5-8-15)10-6-12-25-14-20-11-9-16(21)19-17(20)22/h3-5,7-9,11H,6,10,12-14H2,1-2H3,(H,19,21,22).
What are the key properties of 1-[[5-(benzenesulfonyl)-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione?
1-[[5-(benzenesulfonyl)-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione has a molecular weight of 380.47 g/mol, XLogP of 1.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(benzenesulfonyl)-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 58218359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).