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

C22H22N4O6S2 — CID 158422874

IUPACN-[4-[2-[3-amino-6-(3-ethylsulfonylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide
SMILESCCS(=O)(=O)c1cccc(-c2cnc(N)c(C(=O)Cc3ccc(S(=O)(=O)NC(C)=O)cc3)n2)c1
InChIInChI=1S/C22H22N4O6S2/c1-3-33(29,30)18-6-4-5-16(12-18)19-13-24-22(23)21(25-19)20(28)11-15-7-9-17(10-8-15)34(31,32)26-14(2)27/h4-10,12-13H,3,11H2,1-2H3,(H2,23,24)(H,26,27)
InChIKeyTUZIEFGTTGEWHF-UHFFFAOYSA-N
MW502.57 g/mol
LogP1.77
Rot. Bonds8

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

N-[4-[2-[3-amino-6-(3-ethylsulfonylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide (PubChem CID 158422874) has the molecular formula C22H22N4O6S2 and a molecular weight of 502.57 g/mol. Its IUPAC name is N-[4-[2-[3-amino-6-(3-ethylsulfonylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide.

Molecular Properties

Compound NameN-[4-[2-[3-amino-6-(3-ethylsulfonylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide
PubChem CID158422874
Molecular FormulaC22H22N4O6S2
Molecular Weight502.57 g/mol
Exact Mass502.10
IUPAC NameN-[4-[2-[3-amino-6-(3-ethylsulfonylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide
SMILESCCS(=O)(=O)c1cccc(-c2cnc(N)c(C(=O)Cc3ccc(S(=O)(=O)NC(C)=O)cc3)n2)c1
InChIInChI=1S/C22H22N4O6S2/c1-3-33(29,30)18-6-4-5-16(12-18)19-13-24-22(23)21(25-19)20(28)11-15-7-9-17(10-8-15)34(31,32)26-14(2)27/h4-10,12-13H,3,11H2,1-2H3,(H2,23,24)(H,26,27)
InChIKeyTUZIEFGTTGEWHF-UHFFFAOYSA-N
XLogP1.77
TPSA166.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

VE-821
CID 51000408
3-Amino-6-(4-{[2-(Dimethylamino)ethyl]sulfamoyl}phenyl)-N-Pyridin-3-Ylpyrazine-2-Carboxamide
CID 56962315
3-amino-6-[4-[2-(dimethylamino)ethyl-ethylsulfamoyl]phenyl]-N-pyridin-3-ylpyrazine-2-carboxamide
CID 10118131
3-amino-N-(3-pyridyl)-6-(4-sulfamoylphenyl)pyrazine-2-carboxamide
CID 10177172
3-amino-6-(3-(methylsulfonyl)phenyl)-N-phenylpyrazine-2-carboxamide
CID 46834572
3-Amino-6-[4-[[2-(dimethylamino)-1-methylethyl]sulfonyl]phenyl]-N-phenyl-2-pyrazinecarboxamide
CID 52915004
3-amino-6-(4-(methylsulfinyl)phenyl)-N-phenylpyrazine-2-carboxamide
CID 52937555
3-amino-6-(2-(methylsulfinyl)phenyl)-N-phenylpyrazine-2-carboxamide
CID 52937254
3-amino-6-(4-(ethylsulfonyl)phenyl)-N-phenylpyrazine-2-carboxamide
CID 52937556
3-amino-6-(4-(isopropylsulfonyl)phenyl)-N-phenylpyrazine-2-carboxamide
CID 52937557
3-amino-N-phenyl-6-(4-(propylsulfonyl)phenyl)pyrazine-2-carboxamide
CID 52937558
3-amino-6-(4-(sec-butylsulfonyl)phenyl)-N-phenylpyrazine-2-carboxamide
CID 52937559

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[3-amino-6-(3-ethylsulfonylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide?
The IUPAC name of N-[4-[2-[3-amino-6-(3-ethylsulfonylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide (CID 158422874) is N-[4-[2-[3-amino-6-(3-ethylsulfonylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide.
What is the SMILES notation for N-[4-[2-[3-amino-6-(3-ethylsulfonylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide?
The canonical SMILES for N-[4-[2-[3-amino-6-(3-ethylsulfonylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide is CCS(=O)(=O)c1cccc(-c2cnc(N)c(C(=O)Cc3ccc(S(=O)(=O)NC(C)=O)cc3)n2)c1.
What is the InChIKey of N-[4-[2-[3-amino-6-(3-ethylsulfonylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide?
The InChIKey is TUZIEFGTTGEWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O6S2/c1-3-33(29,30)18-6-4-5-16(12-18)19-13-24-22(23)21(25-19)20(28)11-15-7-9-17(10-8-15)34(31,32)26-14(2)27/h4-10,12-13H,3,11H2,1-2H3,(H2,23,24)(H,26,27).
What are the key properties of N-[4-[2-[3-amino-6-(3-ethylsulfonylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide?
N-[4-[2-[3-amino-6-(3-ethylsulfonylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide has a molecular weight of 502.57 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[3-amino-6-(3-ethylsulfonylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide is sourced from PubChem (CID 158422874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).