2-[2-[3-(benzenesulfonyl)imidazolidin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one

C16H18N4O4S2 — CID 135467199

IUPAC2-[2-[3-(benzenesulfonyl)imidazolidin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)C2)n1
InChIInChI=1S/C16H18N4O4S2/c1-12-9-14(21)18-16(17-12)25-10-15(22)19-7-8-20(11-19)26(23,24)13-5-3-2-4-6-13/h2-6,9H,7-8,10-11H2,1H3,(H,17,18,21)
InChIKeyRTTDHQGWVPUJOV-UHFFFAOYSA-N
MW394.48 g/mol
LogP0.66
Rot. Bonds5

About 2-[2-[3-(benzenesulfonyl)imidazolidin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one

2-[2-[3-(benzenesulfonyl)imidazolidin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one (PubChem CID 135467199) has the molecular formula C16H18N4O4S2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-[2-[3-(benzenesulfonyl)imidazolidin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[3-(benzenesulfonyl)imidazolidin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
PubChem CID135467199
Molecular FormulaC16H18N4O4S2
Molecular Weight394.48 g/mol
Exact Mass394.08
IUPAC Name2-[2-[3-(benzenesulfonyl)imidazolidin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)C2)n1
InChIInChI=1S/C16H18N4O4S2/c1-12-9-14(21)18-16(17-12)25-10-15(22)19-7-8-20(11-19)26(23,24)13-5-3-2-4-6-13/h2-6,9H,7-8,10-11H2,1H3,(H,17,18,21)
InChIKeyRTTDHQGWVPUJOV-UHFFFAOYSA-N
XLogP0.66
TPSA103.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(benzenesulfonyl)imidazolidin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[3-(benzenesulfonyl)imidazolidin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one (CID 135467199) is 2-[2-[3-(benzenesulfonyl)imidazolidin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[3-(benzenesulfonyl)imidazolidin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[3-(benzenesulfonyl)imidazolidin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)C2)n1.
What is the InChIKey of 2-[2-[3-(benzenesulfonyl)imidazolidin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The InChIKey is RTTDHQGWVPUJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S2/c1-12-9-14(21)18-16(17-12)25-10-15(22)19-7-8-20(11-19)26(23,24)13-5-3-2-4-6-13/h2-6,9H,7-8,10-11H2,1H3,(H,17,18,21).
What are the key properties of 2-[2-[3-(benzenesulfonyl)imidazolidin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
2-[2-[3-(benzenesulfonyl)imidazolidin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one has a molecular weight of 394.48 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(benzenesulfonyl)imidazolidin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135467199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).