4-tert-butyl-N-[2-methyl-3-[4-methyl-6-(4-methylsulfonylanilino)-5-oxopyrazin-2-yl]phenyl]benzamide

C30H32N4O4S — CID 11852476

IUPAC4-tert-butyl-N-[2-methyl-3-[4-methyl-6-(4-methylsulfonylanilino)-5-oxopyrazin-2-yl]phenyl]benzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C30H32N4O4S/c1-19-24(8-7-9-25(19)33-28(35)20-10-12-21(13-11-20)30(2,3)4)26-18-34(5)29(36)27(32-26)31-22-14-16-23(17-15-22)39(6,37)38/h7-18H,1-6H3,(H,31,32)(H,33,35)
InChIKeyFLAMVJDZDYDVPC-UHFFFAOYSA-N
MW544.68 g/mol
LogP5.45
Rot. Bonds6

About 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-(4-methylsulfonylanilino)-5-oxopyrazin-2-yl]phenyl]benzamide

4-tert-butyl-N-[2-methyl-3-[4-methyl-6-(4-methylsulfonylanilino)-5-oxopyrazin-2-yl]phenyl]benzamide (PubChem CID 11852476) has the molecular formula C30H32N4O4S and a molecular weight of 544.68 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-(4-methylsulfonylanilino)-5-oxopyrazin-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-methyl-3-[4-methyl-6-(4-methylsulfonylanilino)-5-oxopyrazin-2-yl]phenyl]benzamide
PubChem CID11852476
Molecular FormulaC30H32N4O4S
Molecular Weight544.68 g/mol
Exact Mass544.21
IUPAC Name4-tert-butyl-N-[2-methyl-3-[4-methyl-6-(4-methylsulfonylanilino)-5-oxopyrazin-2-yl]phenyl]benzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C30H32N4O4S/c1-19-24(8-7-9-25(19)33-28(35)20-10-12-21(13-11-20)30(2,3)4)26-18-34(5)29(36)27(32-26)31-22-14-16-23(17-15-22)39(6,37)38/h7-18H,1-6H3,(H,31,32)(H,33,35)
InChIKeyFLAMVJDZDYDVPC-UHFFFAOYSA-N
XLogP5.45
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.68
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-(4-sulfamoylanilino)pyrazin-2-yl]phenyl]benzamide
CID 58728997
4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-(4-propan-2-ylanilino)pyrazin-2-yl]phenyl]benzamide
CID 163268587
4-tert-butyl-N-[3-[6-[4-(2-hydroxyethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 58729053
4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[(1-oxidopyridin-1-ium-3-yl)amino]-5-oxopyrazin-2-yl]phenyl]benzamide
CID 66895532
4-[[6-[3-[(6-tert-butylpyridine-3-carbonyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoic acid
CID 66895560
4-tert-butyl-N-[3-[6-[4-[2-hydroxyethyl(methyl)carbamoyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 24857324
N-[3-[6-[4-[[(2-amino-2-oxoethyl)amino]methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide
CID 58728910
4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-hydroxybenzoic acid
CID 58728966
4-tert-butyl-N-[3-[6-[3-(hydroxymethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 11852272
4-tert-butyl-N-[3-[6-[4-[(2-methoxyethylamino)methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 58729126
4-tert-butyl-N-[3-[6-[4-(4-ethylpiperazin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 66895894
N-[3-[6-[4-(4-aminopiperidin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide
CID 58729094

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-(4-methylsulfonylanilino)-5-oxopyrazin-2-yl]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-(4-methylsulfonylanilino)-5-oxopyrazin-2-yl]phenyl]benzamide (CID 11852476) is 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-(4-methylsulfonylanilino)-5-oxopyrazin-2-yl]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-(4-methylsulfonylanilino)-5-oxopyrazin-2-yl]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-(4-methylsulfonylanilino)-5-oxopyrazin-2-yl]phenyl]benzamide is Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(S(C)(=O)=O)cc2)n1.
What is the InChIKey of 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-(4-methylsulfonylanilino)-5-oxopyrazin-2-yl]phenyl]benzamide?
The InChIKey is FLAMVJDZDYDVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O4S/c1-19-24(8-7-9-25(19)33-28(35)20-10-12-21(13-11-20)30(2,3)4)26-18-34(5)29(36)27(32-26)31-22-14-16-23(17-15-22)39(6,37)38/h7-18H,1-6H3,(H,31,32)(H,33,35).
What are the key properties of 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-(4-methylsulfonylanilino)-5-oxopyrazin-2-yl]phenyl]benzamide?
4-tert-butyl-N-[2-methyl-3-[4-methyl-6-(4-methylsulfonylanilino)-5-oxopyrazin-2-yl]phenyl]benzamide has a molecular weight of 544.68 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-(4-methylsulfonylanilino)-5-oxopyrazin-2-yl]phenyl]benzamide is sourced from PubChem (CID 11852476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).