3-(benzenesulfonyl)-2-methylsulfanyl-5-(morpholin-4-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C18H20N4O4S2 — CID 21255021

IUPAC3-(benzenesulfonyl)-2-methylsulfanyl-5-(morpholin-4-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCSc1[nH]n2c(=O)cc(CN3CCOCC3)nc2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H20N4O4S2/c1-27-18-16(28(24,25)14-5-3-2-4-6-14)17-19-13(11-15(23)22(17)20-18)12-21-7-9-26-10-8-21/h2-6,11,20H,7-10,12H2,1H3
InChIKeyVOVKFUYXTPFHAE-UHFFFAOYSA-N
MW420.52 g/mol
LogP1.41
Rot. Bonds5

About 3-(benzenesulfonyl)-2-methylsulfanyl-5-(morpholin-4-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

3-(benzenesulfonyl)-2-methylsulfanyl-5-(morpholin-4-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 21255021) has the molecular formula C18H20N4O4S2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-2-methylsulfanyl-5-(morpholin-4-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-2-methylsulfanyl-5-(morpholin-4-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID21255021
Molecular FormulaC18H20N4O4S2
Molecular Weight420.52 g/mol
Exact Mass420.09
IUPAC Name3-(benzenesulfonyl)-2-methylsulfanyl-5-(morpholin-4-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCSc1[nH]n2c(=O)cc(CN3CCOCC3)nc2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H20N4O4S2/c1-27-18-16(28(24,25)14-5-3-2-4-6-14)17-19-13(11-15(23)22(17)20-18)12-21-7-9-26-10-8-21/h2-6,11,20H,7-10,12H2,1H3
InChIKeyVOVKFUYXTPFHAE-UHFFFAOYSA-N
XLogP1.41
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-2-methylsulfanyl-5-(morpholin-4-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-(benzenesulfonyl)-2-methylsulfanyl-5-(morpholin-4-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 21255021) is 3-(benzenesulfonyl)-2-methylsulfanyl-5-(morpholin-4-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-(benzenesulfonyl)-2-methylsulfanyl-5-(morpholin-4-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-(benzenesulfonyl)-2-methylsulfanyl-5-(morpholin-4-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is CSc1[nH]n2c(=O)cc(CN3CCOCC3)nc2c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-2-methylsulfanyl-5-(morpholin-4-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is VOVKFUYXTPFHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S2/c1-27-18-16(28(24,25)14-5-3-2-4-6-14)17-19-13(11-15(23)22(17)20-18)12-21-7-9-26-10-8-21/h2-6,11,20H,7-10,12H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-2-methylsulfanyl-5-(morpholin-4-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-(benzenesulfonyl)-2-methylsulfanyl-5-(morpholin-4-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 420.52 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-2-methylsulfanyl-5-(morpholin-4-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 21255021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).