N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-pyrimidin-2-ylsulfanylacetamide

C17H20N4O4S2 — CID 4588530

IUPACN-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-pyrimidin-2-ylsulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2ncccn2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C17H20N4O4S2/c1-13-3-4-14(20-16(22)12-26-17-18-5-2-6-19-17)11-15(13)27(23,24)21-7-9-25-10-8-21/h2-6,11H,7-10,12H2,1H3,(H,20,22)
InChIKeyVQROYPAXXARSFP-UHFFFAOYSA-N
MW408.51 g/mol
LogP1.54
Rot. Bonds6

About N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-pyrimidin-2-ylsulfanylacetamide

N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-pyrimidin-2-ylsulfanylacetamide (PubChem CID 4588530) has the molecular formula C17H20N4O4S2 and a molecular weight of 408.51 g/mol. Its IUPAC name is N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-pyrimidin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-pyrimidin-2-ylsulfanylacetamide
PubChem CID4588530
Molecular FormulaC17H20N4O4S2
Molecular Weight408.51 g/mol
Exact Mass408.09
IUPAC NameN-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-pyrimidin-2-ylsulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2ncccn2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C17H20N4O4S2/c1-13-3-4-14(20-16(22)12-26-17-18-5-2-6-19-17)11-15(13)27(23,24)21-7-9-25-10-8-21/h2-6,11H,7-10,12H2,1H3,(H,20,22)
InChIKeyVQROYPAXXARSFP-UHFFFAOYSA-N
XLogP1.54
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-pyrimidin-2-ylsulfanylacetamide?
The IUPAC name of N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-pyrimidin-2-ylsulfanylacetamide (CID 4588530) is N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-pyrimidin-2-ylsulfanylacetamide.
What is the SMILES notation for N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-pyrimidin-2-ylsulfanylacetamide?
The canonical SMILES for N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-pyrimidin-2-ylsulfanylacetamide is Cc1ccc(NC(=O)CSc2ncccn2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-pyrimidin-2-ylsulfanylacetamide?
The InChIKey is VQROYPAXXARSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S2/c1-13-3-4-14(20-16(22)12-26-17-18-5-2-6-19-17)11-15(13)27(23,24)21-7-9-25-10-8-21/h2-6,11H,7-10,12H2,1H3,(H,20,22).
What are the key properties of N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-pyrimidin-2-ylsulfanylacetamide?
N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-pyrimidin-2-ylsulfanylacetamide has a molecular weight of 408.51 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-pyrimidin-2-ylsulfanylacetamide is sourced from PubChem (CID 4588530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).