2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

C22H24N4O4S2 — CID 135952794

IUPAC2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
SMILESCc1nc(SCc2ccccc2)[nH]c(=O)c1CC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H24N4O4S2/c1-15-19(21(28)26-22(25-15)31-14-17-5-3-2-4-6-17)13-20(27)24-12-11-16-7-9-18(10-8-16)32(23,29)30/h2-10H,11-14H2,1H3,(H,24,27)(H2,23,29,30)(H,25,26,28)
InChIKeyMMMLJASODJMLKB-UHFFFAOYSA-N
MW472.59 g/mol
LogP1.92
Rot. Bonds9

About 2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide (PubChem CID 135952794) has the molecular formula C22H24N4O4S2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
PubChem CID135952794
Molecular FormulaC22H24N4O4S2
Molecular Weight472.59 g/mol
Exact Mass472.12
IUPAC Name2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
SMILESCc1nc(SCc2ccccc2)[nH]c(=O)c1CC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H24N4O4S2/c1-15-19(21(28)26-22(25-15)31-14-17-5-3-2-4-6-17)13-20(27)24-12-11-16-7-9-18(10-8-16)32(23,29)30/h2-10H,11-14H2,1H3,(H,24,27)(H2,23,29,30)(H,25,26,28)
InChIKeyMMMLJASODJMLKB-UHFFFAOYSA-N
XLogP1.92
TPSA135.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The IUPAC name of 2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide (CID 135952794) is 2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The canonical SMILES for 2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide is Cc1nc(SCc2ccccc2)[nH]c(=O)c1CC(=O)NCCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The InChIKey is MMMLJASODJMLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S2/c1-15-19(21(28)26-22(25-15)31-14-17-5-3-2-4-6-17)13-20(27)24-12-11-16-7-9-18(10-8-16)32(23,29)30/h2-10H,11-14H2,1H3,(H,24,27)(H2,23,29,30)(H,25,26,28).
What are the key properties of 2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide has a molecular weight of 472.59 g/mol, XLogP of 1.92, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide is sourced from PubChem (CID 135952794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).