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

C17H22N2O4S — CID 58218506

IUPAC1-[5-(benzenesulfonyl)-4,4-dimethylpentyl]pyrimidine-2,4-dione
SMILESCC(C)(CCCn1ccc(=O)[nH]c1=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H22N2O4S/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/h3-5,7-9,12H,6,10-11,13H2,1-2H3,(H,18,20,21)
InChIKeyJAUAQFKIDDVIGB-UHFFFAOYSA-N
MW350.44 g/mol
LogP1.82
Rot. Bonds7

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

1-[5-(benzenesulfonyl)-4,4-dimethylpentyl]pyrimidine-2,4-dione (PubChem CID 58218506) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is 1-[5-(benzenesulfonyl)-4,4-dimethylpentyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[5-(benzenesulfonyl)-4,4-dimethylpentyl]pyrimidine-2,4-dione
PubChem CID58218506
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name1-[5-(benzenesulfonyl)-4,4-dimethylpentyl]pyrimidine-2,4-dione
SMILESCC(C)(CCCn1ccc(=O)[nH]c1=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H22N2O4S/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/h3-5,7-9,12H,6,10-11,13H2,1-2H3,(H,18,20,21)
InChIKeyJAUAQFKIDDVIGB-UHFFFAOYSA-N
XLogP1.82
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(benzenesulfonyl)-4,4-dimethylpentyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[5-(benzenesulfonyl)-4,4-dimethylpentyl]pyrimidine-2,4-dione (CID 58218506) is 1-[5-(benzenesulfonyl)-4,4-dimethylpentyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[5-(benzenesulfonyl)-4,4-dimethylpentyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[5-(benzenesulfonyl)-4,4-dimethylpentyl]pyrimidine-2,4-dione is CC(C)(CCCn1ccc(=O)[nH]c1=O)CS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[5-(benzenesulfonyl)-4,4-dimethylpentyl]pyrimidine-2,4-dione?
The InChIKey is JAUAQFKIDDVIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/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/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?
1-[5-(benzenesulfonyl)-4,4-dimethylpentyl]pyrimidine-2,4-dione has a molecular weight of 350.44 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(benzenesulfonyl)-4,4-dimethylpentyl]pyrimidine-2,4-dione is sourced from PubChem (CID 58218506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).