3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;N-[4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonyl-3-phenylmethoxypropanamide;N-(4-aminophenyl)sulfonyl-3-phenylmethoxypropanamide

C57H57N9O11S2 — CID 161007704

IUPAC3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;N-[4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonyl-3-phenylmethoxypropanamide;N-(4-aminophenyl)sulfonyl-3-phenylmethoxypropanamide
SMILESCc1ccc(-c2cnc(N)c(C(=O)Cc3ccc(S(=O)(=O)NC(=O)CCOCc4ccccc4)cc3)n2)cc1.Cc1ccc(-c2cnc(N)c(C(=O)O)n2)cc1.Nc1ccc(S(=O)(=O)NC(=O)CCOCc2ccccc2)cc1
InChIInChI=1S/C29H28N4O5S.C16H18N2O4S.C12H11N3O2/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;17-14-6-8-15(9-7-14)23(20,21)18-16(19)10-11-22-12-13-4-2-1-3-5-13;1-7-2-4-8(5-3-7)9-6-14-11(13)10(15-9)12(16)17/h2-14,18H,15-17,19H2,1H3,(H2,30,31)(H,33,35);1-9H,10-12,17H2,(H,18,19);2-6H,1H3,(H2,13,14)(H,16,17)
InChIKeyTWSJORWADKCHJN-UHFFFAOYSA-N
MW1108.27 g/mol
LogP7.28
Rot. Bonds20

About 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;N-[4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonyl-3-phenylmethoxypropanamide;N-(4-aminophenyl)sulfonyl-3-phenylmethoxypropanamide

3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;N-[4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonyl-3-phenylmethoxypropanamide;N-(4-aminophenyl)sulfonyl-3-phenylmethoxypropanamide (PubChem CID 161007704) has the molecular formula C57H57N9O11S2 and a molecular weight of 1108.27 g/mol. Its IUPAC name is 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;N-[4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonyl-3-phenylmethoxypropanamide;N-(4-aminophenyl)sulfonyl-3-phenylmethoxypropanamide.

Molecular Properties

Compound Name3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;N-[4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonyl-3-phenylmethoxypropanamide;N-(4-aminophenyl)sulfonyl-3-phenylmethoxypropanamide
PubChem CID161007704
Molecular FormulaC57H57N9O11S2
Molecular Weight1108.27 g/mol
Exact Mass1107.36
IUPAC Name3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;N-[4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonyl-3-phenylmethoxypropanamide;N-(4-aminophenyl)sulfonyl-3-phenylmethoxypropanamide
SMILESCc1ccc(-c2cnc(N)c(C(=O)Cc3ccc(S(=O)(=O)NC(=O)CCOCc4ccccc4)cc3)n2)cc1.Cc1ccc(-c2cnc(N)c(C(=O)O)n2)cc1.Nc1ccc(S(=O)(=O)NC(=O)CCOCc2ccccc2)cc1
InChIInChI=1S/C29H28N4O5S.C16H18N2O4S.C12H11N3O2/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;17-14-6-8-15(9-7-14)23(20,21)18-16(19)10-11-22-12-13-4-2-1-3-5-13;1-7-2-4-8(5-3-7)9-6-14-11(13)10(15-9)12(16)17/h2-14,18H,15-17,19H2,1H3,(H2,30,31)(H,33,35);1-9H,10-12,17H2,(H,18,19);2-6H,1H3,(H2,13,14)(H,16,17)
InChIKeyTWSJORWADKCHJN-UHFFFAOYSA-N
XLogP7.28
TPSA328.93 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001108.27
LogP ≤ 57.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;N-[4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonyl-3-phenylmethoxypropanamide;N-(4-aminophenyl)sulfonyl-3-phenylmethoxypropanamide?
The IUPAC name of 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;N-[4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonyl-3-phenylmethoxypropanamide;N-(4-aminophenyl)sulfonyl-3-phenylmethoxypropanamide (CID 161007704) is 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;N-[4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonyl-3-phenylmethoxypropanamide;N-(4-aminophenyl)sulfonyl-3-phenylmethoxypropanamide.
What is the SMILES notation for 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;N-[4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonyl-3-phenylmethoxypropanamide;N-(4-aminophenyl)sulfonyl-3-phenylmethoxypropanamide?
The canonical SMILES for 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;N-[4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonyl-3-phenylmethoxypropanamide;N-(4-aminophenyl)sulfonyl-3-phenylmethoxypropanamide is Cc1ccc(-c2cnc(N)c(C(=O)Cc3ccc(S(=O)(=O)NC(=O)CCOCc4ccccc4)cc3)n2)cc1.Cc1ccc(-c2cnc(N)c(C(=O)O)n2)cc1.Nc1ccc(S(=O)(=O)NC(=O)CCOCc2ccccc2)cc1.
What is the InChIKey of 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;N-[4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonyl-3-phenylmethoxypropanamide;N-(4-aminophenyl)sulfonyl-3-phenylmethoxypropanamide?
The InChIKey is TWSJORWADKCHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O5S.C16H18N2O4S.C12H11N3O2/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;17-14-6-8-15(9-7-14)23(20,21)18-16(19)10-11-22-12-13-4-2-1-3-5-13;1-7-2-4-8(5-3-7)9-6-14-11(13)10(15-9)12(16)17/h2-14,18H,15-17,19H2,1H3,(H2,30,31)(H,33,35);1-9H,10-12,17H2,(H,18,19);2-6H,1H3,(H2,13,14)(H,16,17).
What are the key properties of 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;N-[4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonyl-3-phenylmethoxypropanamide;N-(4-aminophenyl)sulfonyl-3-phenylmethoxypropanamide?
3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;N-[4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonyl-3-phenylmethoxypropanamide;N-(4-aminophenyl)sulfonyl-3-phenylmethoxypropanamide has a molecular weight of 1108.27 g/mol, XLogP of 7.28, 20 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;N-[4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonyl-3-phenylmethoxypropanamide;N-(4-aminophenyl)sulfonyl-3-phenylmethoxypropanamide is sourced from PubChem (CID 161007704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).