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-phenylpropanamide;bis(1-(4-aminophenyl)sulfonyl-4-phenylbutan-2-one);4-nitrobenzenesulfonamide;3-phenylpropanoyl chloride

C87H86ClN11O17S4 — CID 159546756

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-phenylpropanamide;bis(1-(4-aminophenyl)sulfonyl-4-phenylbutan-2-one);4-nitrobenzenesulfonamide;3-phenylpropanoyl chloride
SMILESCc1ccc(-c2cnc(N)c(C(=O)Cc3ccc(S(=O)(=O)NC(=O)CCc4ccccc4)cc3)n2)cc1.Cc1ccc(-c2cnc(N)c(C(=O)O)n2)cc1.NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.Nc1ccc(S(=O)(=O)CC(=O)CCc2ccccc2)cc1.Nc1ccc(S(=O)(=O)CC(=O)CCc2ccccc2)cc1.O=C(Cl)CCc1ccccc1
InChIInChI=1S/C28H26N4O4S.2C16H17NO3S.C12H11N3O2.C9H9ClO.C6H6N2O4S/c1-19-7-12-22(13-8-19)24-18-30-28(29)27(31-24)25(33)17-21-9-14-23(15-10-21)37(35,36)32-26(34)16-11-20-5-3-2-4-6-20;2*17-14-7-10-16(11-8-14)21(19,20)12-15(18)9-6-13-4-2-1-3-5-13;1-7-2-4-8(5-3-7)9-6-14-11(13)10(15-9)12(16)17;10-9(11)7-6-8-4-2-1-3-5-8;7-13(11,12)6-3-1-5(2-4-6)8(9)10/h2-10,12-15,18H,11,16-17H2,1H3,(H2,29,30)(H,32,34);2*1-5,7-8,10-11H,6,9,12,17H2;2-6H,1H3,(H2,13,14)(H,16,17);1-5H,6-7H2;1-4H,(H2,7,11,12)
InChIKeyMEWVBQDTZHPXGA-UHFFFAOYSA-N
MW1721.43 g/mol
LogP12.75
Rot. Bonds28

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-phenylpropanamide;bis(1-(4-aminophenyl)sulfonyl-4-phenylbutan-2-one);4-nitrobenzenesulfonamide;3-phenylpropanoyl chloride

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-phenylpropanamide;bis(1-(4-aminophenyl)sulfonyl-4-phenylbutan-2-one);4-nitrobenzenesulfonamide;3-phenylpropanoyl chloride (PubChem CID 159546756) has the molecular formula C87H86ClN11O17S4 and a molecular weight of 1721.43 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-phenylpropanamide;bis(1-(4-aminophenyl)sulfonyl-4-phenylbutan-2-one);4-nitrobenzenesulfonamide;3-phenylpropanoyl chloride.

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-phenylpropanamide;bis(1-(4-aminophenyl)sulfonyl-4-phenylbutan-2-one);4-nitrobenzenesulfonamide;3-phenylpropanoyl chloride
PubChem CID159546756
Molecular FormulaC87H86ClN11O17S4
Molecular Weight1721.43 g/mol
Exact Mass1719.48
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-phenylpropanamide;bis(1-(4-aminophenyl)sulfonyl-4-phenylbutan-2-one);4-nitrobenzenesulfonamide;3-phenylpropanoyl chloride
SMILESCc1ccc(-c2cnc(N)c(C(=O)Cc3ccc(S(=O)(=O)NC(=O)CCc4ccccc4)cc3)n2)cc1.Cc1ccc(-c2cnc(N)c(C(=O)O)n2)cc1.NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.Nc1ccc(S(=O)(=O)CC(=O)CCc2ccccc2)cc1.Nc1ccc(S(=O)(=O)CC(=O)CCc2ccccc2)cc1.O=C(Cl)CCc1ccccc1
InChIInChI=1S/C28H26N4O4S.2C16H17NO3S.C12H11N3O2.C9H9ClO.C6H6N2O4S/c1-19-7-12-22(13-8-19)24-18-30-28(29)27(31-24)25(33)17-21-9-14-23(15-10-21)37(35,36)32-26(34)16-11-20-5-3-2-4-6-20;2*17-14-7-10-16(11-8-14)21(19,20)12-15(18)9-6-13-4-2-1-3-5-13;1-7-2-4-8(5-3-7)9-6-14-11(13)10(15-9)12(16)17;10-9(11)7-6-8-4-2-1-3-5-8;7-13(11,12)6-3-1-5(2-4-6)8(9)10/h2-10,12-15,18H,11,16-17H2,1H3,(H2,29,30)(H,32,34);2*1-5,7-8,10-11H,6,9,12,17H2;2-6H,1H3,(H2,13,14)(H,16,17);1-5H,6-7H2;1-4H,(H2,7,11,12)
InChIKeyMEWVBQDTZHPXGA-UHFFFAOYSA-N
XLogP12.75
TPSA496.04 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds28
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001721.43
LogP ≤ 512.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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-phenylpropanamide;bis(1-(4-aminophenyl)sulfonyl-4-phenylbutan-2-one);4-nitrobenzenesulfonamide;3-phenylpropanoyl chloride with MolForge

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Related Compounds

4-nitrobenzenesulfonamide;1-(4-nitrophenyl)sulfonyl-4-phenylbutan-2-one;3-phenylpropanoyl chloride
CID 158378856
N-[4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylpropanamide
CID 159413369
3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[methoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[[methoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;4-[[methoxy(methyl)phosphoryl]methylsulfonyl]aniline;1-[[methoxy(methyl)phosphoryl]methylsulfonyl]-4-nitrobenzene;methyl-[(4-nitrophenyl)sulfanylmethyl]phosphinic acid
CID 162124351
4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-N-(oxetan-3-yl)benzenesulfonamide
CID 159732087
4-(dimethoxyphosphorylmethylsulfonyl)aniline;2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-1-[3-(dimethylamino)-6-(4-methylphenyl)pyrazin-2-yl]ethanone;3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylic acid
CID 158032814
3-[5-amino-6-[2-(4-methylphenyl)acetyl]pyrazin-2-yl]-N-benzylbenzamide
CID 68650974
1-[3-amino-6-(4-chlorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone
CID 157187431
3-amino-N-[4-(2-hydroxyprop-2-enylsulfonyl)phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
CID 159494311
N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-[4-[(dimethylamino)methyl]phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;[4-[(dimethylamino)methyl]phenyl]boronic acid
CID 158377947
3-benzyl-5-(4-nitrophenyl)pyrazin-2-amine
CID 177417276
N-(4-nitrophenyl)sulfonyl-3-phenylmethoxypropanamide
CID 156816970
1-(4-methylphenyl)-4-[2-[3-(4-nitrophenyl)propanoyl]phenyl]sulfonylbutan-2-one
CID 167592957

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-phenylpropanamide;bis(1-(4-aminophenyl)sulfonyl-4-phenylbutan-2-one);4-nitrobenzenesulfonamide;3-phenylpropanoyl chloride?
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-phenylpropanamide;bis(1-(4-aminophenyl)sulfonyl-4-phenylbutan-2-one);4-nitrobenzenesulfonamide;3-phenylpropanoyl chloride (CID 159546756) 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-phenylpropanamide;bis(1-(4-aminophenyl)sulfonyl-4-phenylbutan-2-one);4-nitrobenzenesulfonamide;3-phenylpropanoyl chloride.
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-phenylpropanamide;bis(1-(4-aminophenyl)sulfonyl-4-phenylbutan-2-one);4-nitrobenzenesulfonamide;3-phenylpropanoyl chloride?
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-phenylpropanamide;bis(1-(4-aminophenyl)sulfonyl-4-phenylbutan-2-one);4-nitrobenzenesulfonamide;3-phenylpropanoyl chloride is Cc1ccc(-c2cnc(N)c(C(=O)Cc3ccc(S(=O)(=O)NC(=O)CCc4ccccc4)cc3)n2)cc1.Cc1ccc(-c2cnc(N)c(C(=O)O)n2)cc1.NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.Nc1ccc(S(=O)(=O)CC(=O)CCc2ccccc2)cc1.Nc1ccc(S(=O)(=O)CC(=O)CCc2ccccc2)cc1.O=C(Cl)CCc1ccccc1.
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-phenylpropanamide;bis(1-(4-aminophenyl)sulfonyl-4-phenylbutan-2-one);4-nitrobenzenesulfonamide;3-phenylpropanoyl chloride?
The InChIKey is MEWVBQDTZHPXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O4S.2C16H17NO3S.C12H11N3O2.C9H9ClO.C6H6N2O4S/c1-19-7-12-22(13-8-19)24-18-30-28(29)27(31-24)25(33)17-21-9-14-23(15-10-21)37(35,36)32-26(34)16-11-20-5-3-2-4-6-20;2*17-14-7-10-16(11-8-14)21(19,20)12-15(18)9-6-13-4-2-1-3-5-13;1-7-2-4-8(5-3-7)9-6-14-11(13)10(15-9)12(16)17;10-9(11)7-6-8-4-2-1-3-5-8;7-13(11,12)6-3-1-5(2-4-6)8(9)10/h2-10,12-15,18H,11,16-17H2,1H3,(H2,29,30)(H,32,34);2*1-5,7-8,10-11H,6,9,12,17H2;2-6H,1H3,(H2,13,14)(H,16,17);1-5H,6-7H2;1-4H,(H2,7,11,12).
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-phenylpropanamide;bis(1-(4-aminophenyl)sulfonyl-4-phenylbutan-2-one);4-nitrobenzenesulfonamide;3-phenylpropanoyl chloride?
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-phenylpropanamide;bis(1-(4-aminophenyl)sulfonyl-4-phenylbutan-2-one);4-nitrobenzenesulfonamide;3-phenylpropanoyl chloride has a molecular weight of 1721.43 g/mol, XLogP of 12.75, 28 rotatable bonds, 7 hydrogen bond donors, and 24 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-phenylpropanamide;bis(1-(4-aminophenyl)sulfonyl-4-phenylbutan-2-one);4-nitrobenzenesulfonamide;3-phenylpropanoyl chloride is sourced from PubChem (CID 159546756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).