lithium;4-aminobenzenesulfonamide;3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylsulfonylphenyl)pyrazin-2-yl]-2-oxoethyl]benzenesulfonamide;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylate;4,4,5,5-tetramethyl-2-(4-methylsulfonylphenyl)-1,3,2-dioxaborolane;hydroxide

C69H76BBrLiN15O22S6 — CID 158639548

IUPAClithium;4-aminobenzenesulfonamide;3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylsulfonylphenyl)pyrazin-2-yl]-2-oxoethyl]benzenesulfonamide;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylate;4,4,5,5-tetramethyl-2-(4-methylsulfonylphenyl)-1,3,2-dioxaborolane;hydroxide
SMILESCC1(C)OB(c2ccc(S(C)(=O)=O)cc2)OC1(C)C.COC(=O)c1nc(-c2ccc(S(C)(=O)=O)cc2)cnc1N.COC(=O)c1nc(Br)cnc1N.CS(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Cc3ccc(S(N)(=O)=O)cc3)n2)cc1.CS(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)O)n2)cc1.Nc1ccc(S(N)(=O)=O)cc1.[Li+].[OH-]
InChIInChI=1S/C19H18N4O5S2.C13H19BO4S.C13H13N3O4S.C12H11N3O4S.C6H6BrN3O2.C6H8N2O2S.Li.H2O/c1-29(25,26)14-8-4-13(5-9-14)16-11-22-19(20)18(23-16)17(24)10-12-2-6-15(7-3-12)30(21,27)28;1-12(2)13(3,4)18-14(17-12)10-6-8-11(9-7-10)19(5,15)16;1-20-13(17)11-12(14)15-7-10(16-11)8-3-5-9(6-4-8)21(2,18)19;1-20(18,19)8-4-2-7(3-5-8)9-6-14-11(13)10(15-9)12(16)17;1-12-6(11)4-5(8)9-2-3(7)10-4;7-5-1-3-6(4-2-5)11(8,9)10;;/h2-9,11H,10H2,1H3,(H2,20,22)(H2,21,27,28);6-9H,1-5H3;3-7H,1-2H3,(H2,14,15);2-6H,1H3,(H2,13,14)(H,16,17);2H,1H3,(H2,8,9);1-4H,7H2,(H2,8,9,10);;1H2/q;;;;;;+1;/p-1
InChIKeyIAEVVNATDXDEFF-UHFFFAOYSA-M
MW1757.51 g/mol
LogP1.69
Rot. Bonds16

About lithium;4-aminobenzenesulfonamide;3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylsulfonylphenyl)pyrazin-2-yl]-2-oxoethyl]benzenesulfonamide;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylate;4,4,5,5-tetramethyl-2-(4-methylsulfonylphenyl)-1,3,2-dioxaborolane;hydroxide

lithium;4-aminobenzenesulfonamide;3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylsulfonylphenyl)pyrazin-2-yl]-2-oxoethyl]benzenesulfonamide;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylate;4,4,5,5-tetramethyl-2-(4-methylsulfonylphenyl)-1,3,2-dioxaborolane;hydroxide (PubChem CID 158639548) has the molecular formula C69H76BBrLiN15O22S6 and a molecular weight of 1757.51 g/mol. Its IUPAC name is lithium;4-aminobenzenesulfonamide;3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylsulfonylphenyl)pyrazin-2-yl]-2-oxoethyl]benzenesulfonamide;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylate;4,4,5,5-tetramethyl-2-(4-methylsulfonylphenyl)-1,3,2-dioxaborolane;hydroxide.

Molecular Properties

Compound Namelithium;4-aminobenzenesulfonamide;3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylsulfonylphenyl)pyrazin-2-yl]-2-oxoethyl]benzenesulfonamide;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylate;4,4,5,5-tetramethyl-2-(4-methylsulfonylphenyl)-1,3,2-dioxaborolane;hydroxide
PubChem CID158639548
Molecular FormulaC69H76BBrLiN15O22S6
Molecular Weight1757.51 g/mol
Exact Mass1755.31
IUPAC Namelithium;4-aminobenzenesulfonamide;3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylsulfonylphenyl)pyrazin-2-yl]-2-oxoethyl]benzenesulfonamide;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylate;4,4,5,5-tetramethyl-2-(4-methylsulfonylphenyl)-1,3,2-dioxaborolane;hydroxide
SMILESCC1(C)OB(c2ccc(S(C)(=O)=O)cc2)OC1(C)C.COC(=O)c1nc(-c2ccc(S(C)(=O)=O)cc2)cnc1N.COC(=O)c1nc(Br)cnc1N.CS(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Cc3ccc(S(N)(=O)=O)cc3)n2)cc1.CS(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)O)n2)cc1.Nc1ccc(S(N)(=O)=O)cc1.[Li+].[OH-]
InChIInChI=1S/C19H18N4O5S2.C13H19BO4S.C13H13N3O4S.C12H11N3O4S.C6H6BrN3O2.C6H8N2O2S.Li.H2O/c1-29(25,26)14-8-4-13(5-9-14)16-11-22-19(20)18(23-16)17(24)10-12-2-6-15(7-3-12)30(21,27)28;1-12(2)13(3,4)18-14(17-12)10-6-8-11(9-7-10)19(5,15)16;1-20-13(17)11-12(14)15-7-10(16-11)8-3-5-9(6-4-8)21(2,18)19;1-20(18,19)8-4-2-7(3-5-8)9-6-14-11(13)10(15-9)12(16)17;1-12-6(11)4-5(8)9-2-3(7)10-4;7-5-1-3-6(4-2-5)11(8,9)10;;/h2-9,11H,10H2,1H3,(H2,20,22)(H2,21,27,28);6-9H,1-5H3;3-7H,1-2H3,(H2,14,15);2-6H,1H3,(H2,13,14)(H,16,17);2H,1H3,(H2,8,9);1-4H,7H2,(H2,8,9,10);;1H2/q;;;;;;+1;/p-1
InChIKeyIAEVVNATDXDEFF-UHFFFAOYSA-M
XLogP1.69
TPSA645.53 Ų
H-Bond Donors8
H-Bond Acceptors34
Rotatable Bonds16
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001757.51
LogP ≤ 51.69
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium;4-aminobenzenesulfonamide;3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylsulfonylphenyl)pyrazin-2-yl]-2-oxoethyl]benzenesulfonamide;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylate;4,4,5,5-tetramethyl-2-(4-methylsulfonylphenyl)-1,3,2-dioxaborolane;hydroxide?
The IUPAC name of lithium;4-aminobenzenesulfonamide;3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylsulfonylphenyl)pyrazin-2-yl]-2-oxoethyl]benzenesulfonamide;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylate;4,4,5,5-tetramethyl-2-(4-methylsulfonylphenyl)-1,3,2-dioxaborolane;hydroxide (CID 158639548) is lithium;4-aminobenzenesulfonamide;3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylsulfonylphenyl)pyrazin-2-yl]-2-oxoethyl]benzenesulfonamide;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylate;4,4,5,5-tetramethyl-2-(4-methylsulfonylphenyl)-1,3,2-dioxaborolane;hydroxide.
What is the SMILES notation for lithium;4-aminobenzenesulfonamide;3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylsulfonylphenyl)pyrazin-2-yl]-2-oxoethyl]benzenesulfonamide;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylate;4,4,5,5-tetramethyl-2-(4-methylsulfonylphenyl)-1,3,2-dioxaborolane;hydroxide?
The canonical SMILES for lithium;4-aminobenzenesulfonamide;3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylsulfonylphenyl)pyrazin-2-yl]-2-oxoethyl]benzenesulfonamide;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylate;4,4,5,5-tetramethyl-2-(4-methylsulfonylphenyl)-1,3,2-dioxaborolane;hydroxide is CC1(C)OB(c2ccc(S(C)(=O)=O)cc2)OC1(C)C.COC(=O)c1nc(-c2ccc(S(C)(=O)=O)cc2)cnc1N.COC(=O)c1nc(Br)cnc1N.CS(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Cc3ccc(S(N)(=O)=O)cc3)n2)cc1.CS(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)O)n2)cc1.Nc1ccc(S(N)(=O)=O)cc1.[Li+].[OH-].
What is the InChIKey of lithium;4-aminobenzenesulfonamide;3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylsulfonylphenyl)pyrazin-2-yl]-2-oxoethyl]benzenesulfonamide;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylate;4,4,5,5-tetramethyl-2-(4-methylsulfonylphenyl)-1,3,2-dioxaborolane;hydroxide?
The InChIKey is IAEVVNATDXDEFF-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H18N4O5S2.C13H19BO4S.C13H13N3O4S.C12H11N3O4S.C6H6BrN3O2.C6H8N2O2S.Li.H2O/c1-29(25,26)14-8-4-13(5-9-14)16-11-22-19(20)18(23-16)17(24)10-12-2-6-15(7-3-12)30(21,27)28;1-12(2)13(3,4)18-14(17-12)10-6-8-11(9-7-10)19(5,15)16;1-20-13(17)11-12(14)15-7-10(16-11)8-3-5-9(6-4-8)21(2,18)19;1-20(18,19)8-4-2-7(3-5-8)9-6-14-11(13)10(15-9)12(16)17;1-12-6(11)4-5(8)9-2-3(7)10-4;7-5-1-3-6(4-2-5)11(8,9)10;;/h2-9,11H,10H2,1H3,(H2,20,22)(H2,21,27,28);6-9H,1-5H3;3-7H,1-2H3,(H2,14,15);2-6H,1H3,(H2,13,14)(H,16,17);2H,1H3,(H2,8,9);1-4H,7H2,(H2,8,9,10);;1H2/q;;;;;;+1;/p-1.
What are the key properties of lithium;4-aminobenzenesulfonamide;3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylsulfonylphenyl)pyrazin-2-yl]-2-oxoethyl]benzenesulfonamide;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylate;4,4,5,5-tetramethyl-2-(4-methylsulfonylphenyl)-1,3,2-dioxaborolane;hydroxide?
lithium;4-aminobenzenesulfonamide;3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylsulfonylphenyl)pyrazin-2-yl]-2-oxoethyl]benzenesulfonamide;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylate;4,4,5,5-tetramethyl-2-(4-methylsulfonylphenyl)-1,3,2-dioxaborolane;hydroxide has a molecular weight of 1757.51 g/mol, XLogP of 1.69, 16 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;4-aminobenzenesulfonamide;3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylsulfonylphenyl)pyrazin-2-yl]-2-oxoethyl]benzenesulfonamide;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylate;4,4,5,5-tetramethyl-2-(4-methylsulfonylphenyl)-1,3,2-dioxaborolane;hydroxide is sourced from PubChem (CID 158639548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).