N-[4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonyl-3-phenylmethoxypropanamide

C29H28N4O5S — CID 157129577

IUPACN-[4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonyl-3-phenylmethoxypropanamide
SMILESCc1ccc(-c2cnc(N)c(C(=O)Cc3ccc(S(=O)(=O)NC(=O)CCOCc4ccccc4)cc3)n2)cc1
InChIInChI=1S/C29H28N4O5S/c1-20-7-11-23(12-8-20)25-18-31-29(30)28(32-25)26(34)17-21-9-13-24(14-10-21)39(36,37)33-27(35)15-16-38-19-22-5-3-2-4-6-22/h2-14,18H,15-17,19H2,1H3,(H2,30,31)(H,33,35)
InChIKeyAPCYYHLEECUODN-UHFFFAOYSA-N
MW544.63 g/mol
LogP3.87
Rot. Bonds11

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

N-[4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonyl-3-phenylmethoxypropanamide (PubChem CID 157129577) has the molecular formula C29H28N4O5S and a molecular weight of 544.63 g/mol. Its IUPAC name is N-[4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonyl-3-phenylmethoxypropanamide.

Molecular Properties

Compound NameN-[4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonyl-3-phenylmethoxypropanamide
PubChem CID157129577
Molecular FormulaC29H28N4O5S
Molecular Weight544.63 g/mol
Exact Mass544.18
IUPAC NameN-[4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonyl-3-phenylmethoxypropanamide
SMILESCc1ccc(-c2cnc(N)c(C(=O)Cc3ccc(S(=O)(=O)NC(=O)CCOCc4ccccc4)cc3)n2)cc1
InChIInChI=1S/C29H28N4O5S/c1-20-7-11-23(12-8-20)25-18-31-29(30)28(32-25)26(34)17-21-9-13-24(14-10-21)39(36,37)33-27(35)15-16-38-19-22-5-3-2-4-6-22/h2-14,18H,15-17,19H2,1H3,(H2,30,31)(H,33,35)
InChIKeyAPCYYHLEECUODN-UHFFFAOYSA-N
XLogP3.87
TPSA141.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.63
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-[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-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide
CID 157828585
N-[4-[2-[3-amino-6-(2,6-difluoro-4-methoxyphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide
CID 158422873
N-[4-[2-[3-amino-6-(3-fluoro-4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide
CID 158625099
Methyl 4-[5-[(4-methylphenyl)sulfonylamino]pyrazin-2-yl]benzoate
CID 162412632
4-[5-amino-6-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N-(2-hydroxyethyl)benzenesulfonamide
CID 90435547
4-[5-amino-6-[5-[4-(2-aminoethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N-(2-hydroxyethyl)benzenesulfonamide
CID 90455293
3-[4-[1-(1,3-dioxol-4-yloxy)-2-phenylethyl]phenyl]-N-(4-methylphenyl)sulfonylpyrazine-2-carboxamide
CID 91511930
5-Amino-24-methyl-25,25-dioxo-15,18,21-trioxa-25lambda6-thia-4,8,24,32-tetrazatetracyclo[24.2.2.12,6.19,13]dotriaconta-1(29),2,4,6(32),9,11,13(31),26(30),27-nonaen-7-one
CID 121276233
3-amino-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]-6-[4-(methylsulfamoyl)phenyl]pyrazine-2-carboxamide
CID 121276271

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonyl-3-phenylmethoxypropanamide?
The IUPAC name of N-[4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonyl-3-phenylmethoxypropanamide (CID 157129577) is N-[4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonyl-3-phenylmethoxypropanamide.
What is the SMILES notation for N-[4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonyl-3-phenylmethoxypropanamide?
The canonical SMILES for N-[4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonyl-3-phenylmethoxypropanamide is Cc1ccc(-c2cnc(N)c(C(=O)Cc3ccc(S(=O)(=O)NC(=O)CCOCc4ccccc4)cc3)n2)cc1.
What is the InChIKey of N-[4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonyl-3-phenylmethoxypropanamide?
The InChIKey is APCYYHLEECUODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O5S/c1-20-7-11-23(12-8-20)25-18-31-29(30)28(32-25)26(34)17-21-9-13-24(14-10-21)39(36,37)33-27(35)15-16-38-19-22-5-3-2-4-6-22/h2-14,18H,15-17,19H2,1H3,(H2,30,31)(H,33,35).
What are the key properties of N-[4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonyl-3-phenylmethoxypropanamide?
N-[4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonyl-3-phenylmethoxypropanamide has a molecular weight of 544.63 g/mol, XLogP of 3.87, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonyl-3-phenylmethoxypropanamide is sourced from PubChem (CID 157129577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).