1-[5-(benzenesulfonyl)-4,4-dimethylpentyl]pyrimidine-2,4-dione;carbon dioxide

C18H22N2O6S — CID 123998537

IUPAC1-[5-(benzenesulfonyl)-4,4-dimethylpentyl]pyrimidine-2,4-dione;carbon dioxide
SMILESCC(C)(CCCn1ccc(=O)[nH]c1=O)CS(=O)(=O)c1ccccc1.O=C=O
InChIInChI=1S/C17H22N2O4S.CO2/c1-17(2,13-24(22,23)14-7-4-3-5-8-14)10-6-11-19-12-9-15(20)18-16(19)21;2-1-3/h3-5,7-9,12H,6,10-11,13H2,1-2H3,(H,18,20,21);
InChIKeyOXOPGJWRAQIPGB-UHFFFAOYSA-N
MW394.45 g/mol
LogP1.23
Rot. Bonds7

About 1-[5-(benzenesulfonyl)-4,4-dimethylpentyl]pyrimidine-2,4-dione;carbon dioxide

1-[5-(benzenesulfonyl)-4,4-dimethylpentyl]pyrimidine-2,4-dione;carbon dioxide (PubChem CID 123998537) has the molecular formula C18H22N2O6S and a molecular weight of 394.45 g/mol. Its IUPAC name is 1-[5-(benzenesulfonyl)-4,4-dimethylpentyl]pyrimidine-2,4-dione;carbon dioxide.

Molecular Properties

Compound Name1-[5-(benzenesulfonyl)-4,4-dimethylpentyl]pyrimidine-2,4-dione;carbon dioxide
PubChem CID123998537
Molecular FormulaC18H22N2O6S
Molecular Weight394.45 g/mol
Exact Mass394.12
IUPAC Name1-[5-(benzenesulfonyl)-4,4-dimethylpentyl]pyrimidine-2,4-dione;carbon dioxide
SMILESCC(C)(CCCn1ccc(=O)[nH]c1=O)CS(=O)(=O)c1ccccc1.O=C=O
InChIInChI=1S/C17H22N2O4S.CO2/c1-17(2,13-24(22,23)14-7-4-3-5-8-14)10-6-11-19-12-9-15(20)18-16(19)21;2-1-3/h3-5,7-9,12H,6,10-11,13H2,1-2H3,(H,18,20,21);
InChIKeyOXOPGJWRAQIPGB-UHFFFAOYSA-N
XLogP1.23
TPSA123.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(benzenesulfonyl)-4,4-dimethylpentyl]pyrimidine-2,4-dione;carbon dioxide?
The IUPAC name of 1-[5-(benzenesulfonyl)-4,4-dimethylpentyl]pyrimidine-2,4-dione;carbon dioxide (CID 123998537) is 1-[5-(benzenesulfonyl)-4,4-dimethylpentyl]pyrimidine-2,4-dione;carbon dioxide.
What is the SMILES notation for 1-[5-(benzenesulfonyl)-4,4-dimethylpentyl]pyrimidine-2,4-dione;carbon dioxide?
The canonical SMILES for 1-[5-(benzenesulfonyl)-4,4-dimethylpentyl]pyrimidine-2,4-dione;carbon dioxide is CC(C)(CCCn1ccc(=O)[nH]c1=O)CS(=O)(=O)c1ccccc1.O=C=O.
What is the InChIKey of 1-[5-(benzenesulfonyl)-4,4-dimethylpentyl]pyrimidine-2,4-dione;carbon dioxide?
The InChIKey is OXOPGJWRAQIPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S.CO2/c1-17(2,13-24(22,23)14-7-4-3-5-8-14)10-6-11-19-12-9-15(20)18-16(19)21;2-1-3/h3-5,7-9,12H,6,10-11,13H2,1-2H3,(H,18,20,21);.
What are the key properties of 1-[5-(benzenesulfonyl)-4,4-dimethylpentyl]pyrimidine-2,4-dione;carbon dioxide?
1-[5-(benzenesulfonyl)-4,4-dimethylpentyl]pyrimidine-2,4-dione;carbon dioxide has a molecular weight of 394.45 g/mol, XLogP of 1.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(benzenesulfonyl)-4,4-dimethylpentyl]pyrimidine-2,4-dione;carbon dioxide is sourced from PubChem (CID 123998537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).