3-amino-6-(4-chlorophenyl)-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide;3-amino-6-(4-chlorophenyl)pyrazine-2-carboxylic acid;4-(oxetan-3-ylmethylsulfonyl)aniline

C42H40Cl2N8O9S2 — CID 157297749

IUPAC3-amino-6-(4-chlorophenyl)-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide;3-amino-6-(4-chlorophenyl)pyrazine-2-carboxylic acid;4-(oxetan-3-ylmethylsulfonyl)aniline
SMILESNc1ccc(S(=O)(=O)CC2COC2)cc1.Nc1ncc(-c2ccc(Cl)cc2)nc1C(=O)Nc1ccc(S(=O)(=O)CC2COC2)cc1.Nc1ncc(-c2ccc(Cl)cc2)nc1C(=O)O
InChIInChI=1S/C21H19ClN4O4S.C11H8ClN3O2.C10H13NO3S/c22-15-3-1-14(2-4-15)18-9-24-20(23)19(26-18)21(27)25-16-5-7-17(8-6-16)31(28,29)12-13-10-30-11-13;12-7-3-1-6(2-4-7)8-5-14-10(13)9(15-8)11(16)17;11-9-1-3-10(4-2-9)15(12,13)7-8-5-14-6-8/h1-9,13H,10-12H2,(H2,23,24)(H,25,27);1-5H,(H2,13,14)(H,16,17);1-4,8H,5-7,11H2
InChIKeyBBNOXUVLKLLBGI-UHFFFAOYSA-N
MW935.87 g/mol
LogP5.82
Rot. Bonds11

About 3-amino-6-(4-chlorophenyl)-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide;3-amino-6-(4-chlorophenyl)pyrazine-2-carboxylic acid;4-(oxetan-3-ylmethylsulfonyl)aniline

3-amino-6-(4-chlorophenyl)-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide;3-amino-6-(4-chlorophenyl)pyrazine-2-carboxylic acid;4-(oxetan-3-ylmethylsulfonyl)aniline (PubChem CID 157297749) has the molecular formula C42H40Cl2N8O9S2 and a molecular weight of 935.87 g/mol. Its IUPAC name is 3-amino-6-(4-chlorophenyl)-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide;3-amino-6-(4-chlorophenyl)pyrazine-2-carboxylic acid;4-(oxetan-3-ylmethylsulfonyl)aniline.

Molecular Properties

Compound Name3-amino-6-(4-chlorophenyl)-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide;3-amino-6-(4-chlorophenyl)pyrazine-2-carboxylic acid;4-(oxetan-3-ylmethylsulfonyl)aniline
PubChem CID157297749
Molecular FormulaC42H40Cl2N8O9S2
Molecular Weight935.87 g/mol
Exact Mass934.17
IUPAC Name3-amino-6-(4-chlorophenyl)-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide;3-amino-6-(4-chlorophenyl)pyrazine-2-carboxylic acid;4-(oxetan-3-ylmethylsulfonyl)aniline
SMILESNc1ccc(S(=O)(=O)CC2COC2)cc1.Nc1ncc(-c2ccc(Cl)cc2)nc1C(=O)Nc1ccc(S(=O)(=O)CC2COC2)cc1.Nc1ncc(-c2ccc(Cl)cc2)nc1C(=O)O
InChIInChI=1S/C21H19ClN4O4S.C11H8ClN3O2.C10H13NO3S/c22-15-3-1-14(2-4-15)18-9-24-20(23)19(26-18)21(27)25-16-5-7-17(8-6-16)31(28,29)12-13-10-30-11-13;12-7-3-1-6(2-4-7)8-5-14-10(13)9(15-8)11(16)17;11-9-1-3-10(4-2-9)15(12,13)7-8-5-14-6-8/h1-9,13H,10-12H2,(H2,23,24)(H,25,27);1-5H,(H2,13,14)(H,16,17);1-4,8H,5-7,11H2
InChIKeyBBNOXUVLKLLBGI-UHFFFAOYSA-N
XLogP5.82
TPSA282.76 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.87
LogP ≤ 55.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;3-amino-6-(4-methylphenyl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyrazine-2-carboxamide;4-(trifluoromethylsulfonyl)aniline
CID 157605336
3-amino-6-(4-chlorophenyl)-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide
CID 156816583
3-amino-6-(4-chlorophenyl)-N-methyl-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide
CID 156817275
3-Amino-6-(4-chlorophenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-chlorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline
CID 157187430
3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-(diethoxyphosphorylmethylsulfonyl)aniline
CID 157614843
3-Amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;ethyl 2-[4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylacetate;ethyl 2-(4-aminophenyl)sulfonylacetate
CID 157732269
3-Amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(oxetan-2-ylmethylsulfonyl)phenyl]ethanone;4-(oxetan-2-ylmethylsulfonyl)aniline
CID 157971146
3-amino-6-(4-methylphenyl)-N-[4-(methylsulfamoyl)phenyl]pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-ethylsulfonylaniline
CID 158109775
3-Amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(oxetan-3-ylmethylsulfonyl)phenyl]ethanone;4-(oxetan-3-ylmethylsulfonyl)aniline
CID 158264674
N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-(4-methylphenyl)pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;N-(4-aminophenyl)sulfonylacetamide
CID 158300982
3-amino-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]-6-phenylpyrazine-2-carboxamide;3-amino-6-phenylpyrazine-2-carboxylic acid;4-(oxetan-3-ylmethylsulfonyl)aniline
CID 159148058
3-amino-6-(4-fluorophenyl)-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide;3-amino-6-(4-fluorophenyl)pyrazine-2-carboxylic acid;4-(oxetan-3-ylmethylsulfonyl)aniline
CID 159877312

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(4-chlorophenyl)-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide;3-amino-6-(4-chlorophenyl)pyrazine-2-carboxylic acid;4-(oxetan-3-ylmethylsulfonyl)aniline?
The IUPAC name of 3-amino-6-(4-chlorophenyl)-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide;3-amino-6-(4-chlorophenyl)pyrazine-2-carboxylic acid;4-(oxetan-3-ylmethylsulfonyl)aniline (CID 157297749) is 3-amino-6-(4-chlorophenyl)-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide;3-amino-6-(4-chlorophenyl)pyrazine-2-carboxylic acid;4-(oxetan-3-ylmethylsulfonyl)aniline.
What is the SMILES notation for 3-amino-6-(4-chlorophenyl)-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide;3-amino-6-(4-chlorophenyl)pyrazine-2-carboxylic acid;4-(oxetan-3-ylmethylsulfonyl)aniline?
The canonical SMILES for 3-amino-6-(4-chlorophenyl)-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide;3-amino-6-(4-chlorophenyl)pyrazine-2-carboxylic acid;4-(oxetan-3-ylmethylsulfonyl)aniline is Nc1ccc(S(=O)(=O)CC2COC2)cc1.Nc1ncc(-c2ccc(Cl)cc2)nc1C(=O)Nc1ccc(S(=O)(=O)CC2COC2)cc1.Nc1ncc(-c2ccc(Cl)cc2)nc1C(=O)O.
What is the InChIKey of 3-amino-6-(4-chlorophenyl)-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide;3-amino-6-(4-chlorophenyl)pyrazine-2-carboxylic acid;4-(oxetan-3-ylmethylsulfonyl)aniline?
The InChIKey is BBNOXUVLKLLBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O4S.C11H8ClN3O2.C10H13NO3S/c22-15-3-1-14(2-4-15)18-9-24-20(23)19(26-18)21(27)25-16-5-7-17(8-6-16)31(28,29)12-13-10-30-11-13;12-7-3-1-6(2-4-7)8-5-14-10(13)9(15-8)11(16)17;11-9-1-3-10(4-2-9)15(12,13)7-8-5-14-6-8/h1-9,13H,10-12H2,(H2,23,24)(H,25,27);1-5H,(H2,13,14)(H,16,17);1-4,8H,5-7,11H2.
What are the key properties of 3-amino-6-(4-chlorophenyl)-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide;3-amino-6-(4-chlorophenyl)pyrazine-2-carboxylic acid;4-(oxetan-3-ylmethylsulfonyl)aniline?
3-amino-6-(4-chlorophenyl)-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide;3-amino-6-(4-chlorophenyl)pyrazine-2-carboxylic acid;4-(oxetan-3-ylmethylsulfonyl)aniline has a molecular weight of 935.87 g/mol, XLogP of 5.82, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(4-chlorophenyl)-N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]pyrazine-2-carboxamide;3-amino-6-(4-chlorophenyl)pyrazine-2-carboxylic acid;4-(oxetan-3-ylmethylsulfonyl)aniline is sourced from PubChem (CID 157297749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).