N-[4-[2-[3-amino-6-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide

C21H20N4O5S — CID 158190832

IUPACN-[4-[2-[3-amino-6-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide
SMILESCC(=O)NS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(CO)cc3)cnc2N)cc1
InChIInChI=1S/C21H20N4O5S/c1-13(27)25-31(29,30)17-8-4-14(5-9-17)10-19(28)20-21(22)23-11-18(24-20)16-6-2-15(12-26)3-7-16/h2-9,11,26H,10,12H2,1H3,(H2,22,23)(H,25,27)
InChIKeyRQRZIDKPBNUUBL-UHFFFAOYSA-N
MW440.48 g/mol
LogP1.47
Rot. Bonds7

About N-[4-[2-[3-amino-6-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide

N-[4-[2-[3-amino-6-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide (PubChem CID 158190832) has the molecular formula C21H20N4O5S and a molecular weight of 440.48 g/mol. Its IUPAC name is N-[4-[2-[3-amino-6-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide.

Molecular Properties

Compound NameN-[4-[2-[3-amino-6-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide
PubChem CID158190832
Molecular FormulaC21H20N4O5S
Molecular Weight440.48 g/mol
Exact Mass440.12
IUPAC NameN-[4-[2-[3-amino-6-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide
SMILESCC(=O)NS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(CO)cc3)cnc2N)cc1
InChIInChI=1S/C21H20N4O5S/c1-13(27)25-31(29,30)17-8-4-14(5-9-17)10-19(28)20-21(22)23-11-18(24-20)16-6-2-15(12-26)3-7-16/h2-9,11,26H,10,12H2,1H3,(H2,22,23)(H,25,27)
InChIKeyRQRZIDKPBNUUBL-UHFFFAOYSA-N
XLogP1.47
TPSA152.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 4-[[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(4-methylphenyl)sulfonylamino]methyl]benzoate
CID 136498760
4-[[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(4-methylphenyl)sulfonylamino]methyl]benzoic acid
CID 136498761
3-amino-6-[4-(hydroxymethyl)phenyl]-N-phenylpyrazine-2-carboxamide
CID 59471893
4-fluoro-N-[3-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]benzenesulfonamide
CID 126474460
N-[3-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 126475309
4-(3-{[(2-Trifluoromethylphenyl)sulfonyl]amino}pyrazin-2-yl)benzoic acid
CID 57444249
3-[5-amino-6-(4-fluorobenzoyl)pyrazin-2-yl]-N-(2-hydroxyethyl)benzenesulfonamide
CID 89591963
2-[5-Amino-6-(4-fluorobenzoyl)pyrazin-2-yl]-6-(2-methoxyethyl)benzenesulfonamide
CID 142785931
N-[4-[2-[3-amino-6-(3-fluoro-4-pyridinyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide
CID 157073614
4-[2-[3-Amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-2-fluorobenzenesulfonamide
CID 157328398
N-[4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-2-fluorophenyl]sulfonylacetamide
CID 157647100
N-[4-[2-[3-amino-6-(3-fluoro-4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide
CID 158625099

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[3-amino-6-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide?
The IUPAC name of N-[4-[2-[3-amino-6-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide (CID 158190832) is N-[4-[2-[3-amino-6-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide.
What is the SMILES notation for N-[4-[2-[3-amino-6-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide?
The canonical SMILES for N-[4-[2-[3-amino-6-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide is CC(=O)NS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(CO)cc3)cnc2N)cc1.
What is the InChIKey of N-[4-[2-[3-amino-6-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide?
The InChIKey is RQRZIDKPBNUUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5S/c1-13(27)25-31(29,30)17-8-4-14(5-9-17)10-19(28)20-21(22)23-11-18(24-20)16-6-2-15(12-26)3-7-16/h2-9,11,26H,10,12H2,1H3,(H2,22,23)(H,25,27).
What are the key properties of N-[4-[2-[3-amino-6-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide?
N-[4-[2-[3-amino-6-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide has a molecular weight of 440.48 g/mol, XLogP of 1.47, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[3-amino-6-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide is sourced from PubChem (CID 158190832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).