1-[3-(2,2-diphenylethylsulfonyl)propyl]pyrimidine-2,4-dione

C21H22N2O4S — CID 58218097

IUPAC1-[3-(2,2-diphenylethylsulfonyl)propyl]pyrimidine-2,4-dione
SMILESO=c1ccn(CCCS(=O)(=O)CC(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C21H22N2O4S/c24-20-12-14-23(21(25)22-20)13-7-15-28(26,27)16-19(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-12,14,19H,7,13,15-16H2,(H,22,24,25)
InChIKeyJQQMSUHWRCESFB-UHFFFAOYSA-N
MW398.48 g/mol
LogP2.17
Rot. Bonds8

About 1-[3-(2,2-diphenylethylsulfonyl)propyl]pyrimidine-2,4-dione

1-[3-(2,2-diphenylethylsulfonyl)propyl]pyrimidine-2,4-dione (PubChem CID 58218097) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 1-[3-(2,2-diphenylethylsulfonyl)propyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-(2,2-diphenylethylsulfonyl)propyl]pyrimidine-2,4-dione
PubChem CID58218097
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name1-[3-(2,2-diphenylethylsulfonyl)propyl]pyrimidine-2,4-dione
SMILESO=c1ccn(CCCS(=O)(=O)CC(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C21H22N2O4S/c24-20-12-14-23(21(25)22-20)13-7-15-28(26,27)16-19(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-12,14,19H,7,13,15-16H2,(H,22,24,25)
InChIKeyJQQMSUHWRCESFB-UHFFFAOYSA-N
XLogP2.17
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2-diphenylethylsulfonyl)propyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[3-(2,2-diphenylethylsulfonyl)propyl]pyrimidine-2,4-dione (CID 58218097) is 1-[3-(2,2-diphenylethylsulfonyl)propyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-(2,2-diphenylethylsulfonyl)propyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[3-(2,2-diphenylethylsulfonyl)propyl]pyrimidine-2,4-dione is O=c1ccn(CCCS(=O)(=O)CC(c2ccccc2)c2ccccc2)c(=O)[nH]1.
What is the InChIKey of 1-[3-(2,2-diphenylethylsulfonyl)propyl]pyrimidine-2,4-dione?
The InChIKey is JQQMSUHWRCESFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c24-20-12-14-23(21(25)22-20)13-7-15-28(26,27)16-19(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-12,14,19H,7,13,15-16H2,(H,22,24,25).
What are the key properties of 1-[3-(2,2-diphenylethylsulfonyl)propyl]pyrimidine-2,4-dione?
1-[3-(2,2-diphenylethylsulfonyl)propyl]pyrimidine-2,4-dione has a molecular weight of 398.48 g/mol, XLogP of 2.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2-diphenylethylsulfonyl)propyl]pyrimidine-2,4-dione is sourced from PubChem (CID 58218097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).