4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-N-methylsulfonylbenzenesulfonamide

C20H20N4O5S2 — CID 157053802

IUPAC4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-N-methylsulfonylbenzenesulfonamide
SMILESCc1ccc(-c2cnc(N)c(C(=O)Cc3ccc(S(=O)(=O)NS(C)(=O)=O)cc3)n2)cc1
InChIInChI=1S/C20H20N4O5S2/c1-13-3-7-15(8-4-13)17-12-22-20(21)19(23-17)18(25)11-14-5-9-16(10-6-14)31(28,29)24-30(2,26)27/h3-10,12,24H,11H2,1-2H3,(H2,21,22)
InChIKeyAAMYJCHPVFIBDZ-UHFFFAOYSA-N
MW460.54 g/mol
LogP1.70
Rot. Bonds7

About 4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-N-methylsulfonylbenzenesulfonamide

4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-N-methylsulfonylbenzenesulfonamide (PubChem CID 157053802) has the molecular formula C20H20N4O5S2 and a molecular weight of 460.54 g/mol. Its IUPAC name is 4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-N-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-N-methylsulfonylbenzenesulfonamide
PubChem CID157053802
Molecular FormulaC20H20N4O5S2
Molecular Weight460.54 g/mol
Exact Mass460.09
IUPAC Name4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-N-methylsulfonylbenzenesulfonamide
SMILESCc1ccc(-c2cnc(N)c(C(=O)Cc3ccc(S(=O)(=O)NS(C)(=O)=O)cc3)n2)cc1
InChIInChI=1S/C20H20N4O5S2/c1-13-3-7-15(8-4-13)17-12-22-20(21)19(23-17)18(25)11-14-5-9-16(10-6-14)31(28,29)24-30(2,26)27/h3-10,12,24H,11H2,1-2H3,(H2,21,22)
InChIKeyAAMYJCHPVFIBDZ-UHFFFAOYSA-N
XLogP1.70
TPSA149.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Azd2858
CID 10138980
VE-821
CID 51000408
3-Amino-N-(3-Methoxypropyl)-6-{4-[(4-Methylpiperazin-1-Yl)sulfonyl]phenyl}pyrazine-2-Carboxamide
CID 10254786
3-Amino-6-(4-{[2-(Dimethylamino)ethyl]sulfamoyl}phenyl)-N-Pyridin-3-Ylpyrazine-2-Carboxamide
CID 56962315
3-amino-N-[4-[(dimethylamino)methyl]-3-pyridinyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide
CID 10142642
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-[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-(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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-N-methylsulfonylbenzenesulfonamide?
The IUPAC name of 4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-N-methylsulfonylbenzenesulfonamide (CID 157053802) is 4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-N-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for 4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-N-methylsulfonylbenzenesulfonamide?
The canonical SMILES for 4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-N-methylsulfonylbenzenesulfonamide is Cc1ccc(-c2cnc(N)c(C(=O)Cc3ccc(S(=O)(=O)NS(C)(=O)=O)cc3)n2)cc1.
What is the InChIKey of 4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-N-methylsulfonylbenzenesulfonamide?
The InChIKey is AAMYJCHPVFIBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5S2/c1-13-3-7-15(8-4-13)17-12-22-20(21)19(23-17)18(25)11-14-5-9-16(10-6-14)31(28,29)24-30(2,26)27/h3-10,12,24H,11H2,1-2H3,(H2,21,22).
What are the key properties of 4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-N-methylsulfonylbenzenesulfonamide?
4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-N-methylsulfonylbenzenesulfonamide has a molecular weight of 460.54 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-N-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 157053802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).