4-[(2R)-3-[(5,6-dimethylpyrazin-2-yl)amino]-2-hydroxy-2-methyl-3-oxopropyl]sulfonyl-N-methylbenzamide

C18H22N4O5S — CID 129013560

IUPAC4-[(2R)-3-[(5,6-dimethylpyrazin-2-yl)amino]-2-hydroxy-2-methyl-3-oxopropyl]sulfonyl-N-methylbenzamide
SMILESCNC(=O)c1ccc(S(=O)(=O)C[C@](C)(O)C(=O)Nc2cnc(C)c(C)n2)cc1
InChIInChI=1S/C18H22N4O5S/c1-11-12(2)21-15(9-20-11)22-17(24)18(3,25)10-28(26,27)14-7-5-13(6-8-14)16(23)19-4/h5-9,25H,10H2,1-4H3,(H,19,23)(H,21,22,24)/t18-/m0/s1
InChIKeyXWSLTGXHHVXYJN-SFHVURJKSA-N
MW406.46 g/mol
LogP0.62
Rot. Bonds6

About 4-[(2R)-3-[(5,6-dimethylpyrazin-2-yl)amino]-2-hydroxy-2-methyl-3-oxopropyl]sulfonyl-N-methylbenzamide

4-[(2R)-3-[(5,6-dimethylpyrazin-2-yl)amino]-2-hydroxy-2-methyl-3-oxopropyl]sulfonyl-N-methylbenzamide (PubChem CID 129013560) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is 4-[(2R)-3-[(5,6-dimethylpyrazin-2-yl)amino]-2-hydroxy-2-methyl-3-oxopropyl]sulfonyl-N-methylbenzamide.

Molecular Properties

Compound Name4-[(2R)-3-[(5,6-dimethylpyrazin-2-yl)amino]-2-hydroxy-2-methyl-3-oxopropyl]sulfonyl-N-methylbenzamide
PubChem CID129013560
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Name4-[(2R)-3-[(5,6-dimethylpyrazin-2-yl)amino]-2-hydroxy-2-methyl-3-oxopropyl]sulfonyl-N-methylbenzamide
SMILESCNC(=O)c1ccc(S(=O)(=O)C[C@](C)(O)C(=O)Nc2cnc(C)c(C)n2)cc1
InChIInChI=1S/C18H22N4O5S/c1-11-12(2)21-15(9-20-11)22-17(24)18(3,25)10-28(26,27)14-7-5-13(6-8-14)16(23)19-4/h5-9,25H,10H2,1-4H3,(H,19,23)(H,21,22,24)/t18-/m0/s1
InChIKeyXWSLTGXHHVXYJN-SFHVURJKSA-N
XLogP0.62
TPSA138.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-3-[(5,6-dimethylpyrazin-2-yl)amino]-2-hydroxy-2-methyl-3-oxopropyl]sulfonyl-N-methylbenzamide?
The IUPAC name of 4-[(2R)-3-[(5,6-dimethylpyrazin-2-yl)amino]-2-hydroxy-2-methyl-3-oxopropyl]sulfonyl-N-methylbenzamide (CID 129013560) is 4-[(2R)-3-[(5,6-dimethylpyrazin-2-yl)amino]-2-hydroxy-2-methyl-3-oxopropyl]sulfonyl-N-methylbenzamide.
What is the SMILES notation for 4-[(2R)-3-[(5,6-dimethylpyrazin-2-yl)amino]-2-hydroxy-2-methyl-3-oxopropyl]sulfonyl-N-methylbenzamide?
The canonical SMILES for 4-[(2R)-3-[(5,6-dimethylpyrazin-2-yl)amino]-2-hydroxy-2-methyl-3-oxopropyl]sulfonyl-N-methylbenzamide is CNC(=O)c1ccc(S(=O)(=O)C[C@](C)(O)C(=O)Nc2cnc(C)c(C)n2)cc1.
What is the InChIKey of 4-[(2R)-3-[(5,6-dimethylpyrazin-2-yl)amino]-2-hydroxy-2-methyl-3-oxopropyl]sulfonyl-N-methylbenzamide?
The InChIKey is XWSLTGXHHVXYJN-SFHVURJKSA-N. The full InChI is InChI=1S/C18H22N4O5S/c1-11-12(2)21-15(9-20-11)22-17(24)18(3,25)10-28(26,27)14-7-5-13(6-8-14)16(23)19-4/h5-9,25H,10H2,1-4H3,(H,19,23)(H,21,22,24)/t18-/m0/s1.
What are the key properties of 4-[(2R)-3-[(5,6-dimethylpyrazin-2-yl)amino]-2-hydroxy-2-methyl-3-oxopropyl]sulfonyl-N-methylbenzamide?
4-[(2R)-3-[(5,6-dimethylpyrazin-2-yl)amino]-2-hydroxy-2-methyl-3-oxopropyl]sulfonyl-N-methylbenzamide has a molecular weight of 406.46 g/mol, XLogP of 0.62, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-3-[(5,6-dimethylpyrazin-2-yl)amino]-2-hydroxy-2-methyl-3-oxopropyl]sulfonyl-N-methylbenzamide is sourced from PubChem (CID 129013560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).