[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-(4-methylsulfanylphenyl)methanamine;[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-(4-methylsulfonylphenyl)methanamine

C42H40N8O6S4 — CID 157063686

IUPAC[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-(4-methylsulfanylphenyl)methanamine;[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-(4-methylsulfonylphenyl)methanamine
SMILESCSc1ccc(C(N)c2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n2)cc1.Cc1ccc(S(=O)(=O)n2ccc3nc(C(N)c4ccc(S(C)(=O)=O)cc4)cnc32)cc1
InChIInChI=1S/C21H20N4O4S2.C21H20N4O2S2/c1-14-3-7-17(8-4-14)31(28,29)25-12-11-18-21(25)23-13-19(24-18)20(22)15-5-9-16(10-6-15)30(2,26)27;1-14-3-9-17(10-4-14)29(26,27)25-12-11-18-21(25)23-13-19(24-18)20(22)15-5-7-16(28-2)8-6-15/h3-13,20H,22H2,1-2H3;3-13,20H,22H2,1-2H3
InChIKeyABPWESUVOPNMDI-UHFFFAOYSA-N
MW881.10 g/mol
LogP6.18
Rot. Bonds10

About [5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-(4-methylsulfanylphenyl)methanamine;[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-(4-methylsulfonylphenyl)methanamine

[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-(4-methylsulfanylphenyl)methanamine;[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-(4-methylsulfonylphenyl)methanamine (PubChem CID 157063686) has the molecular formula C42H40N8O6S4 and a molecular weight of 881.10 g/mol. Its IUPAC name is [5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-(4-methylsulfanylphenyl)methanamine;[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-(4-methylsulfonylphenyl)methanamine.

Molecular Properties

Compound Name[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-(4-methylsulfanylphenyl)methanamine;[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-(4-methylsulfonylphenyl)methanamine
PubChem CID157063686
Molecular FormulaC42H40N8O6S4
Molecular Weight881.10 g/mol
Exact Mass880.20
IUPAC Name[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-(4-methylsulfanylphenyl)methanamine;[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-(4-methylsulfonylphenyl)methanamine
SMILESCSc1ccc(C(N)c2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n2)cc1.Cc1ccc(S(=O)(=O)n2ccc3nc(C(N)c4ccc(S(C)(=O)=O)cc4)cnc32)cc1
InChIInChI=1S/C21H20N4O4S2.C21H20N4O2S2/c1-14-3-7-17(8-4-14)31(28,29)25-12-11-18-21(25)23-13-19(24-18)20(22)15-5-9-16(10-6-15)30(2,26)27;1-14-3-9-17(10-4-14)29(26,27)25-12-11-18-21(25)23-13-19(24-18)20(22)15-5-7-16(28-2)8-6-15/h3-13,20H,22H2,1-2H3;3-13,20H,22H2,1-2H3
InChIKeyABPWESUVOPNMDI-UHFFFAOYSA-N
XLogP6.18
TPSA215.88 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.10
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze [5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-(4-methylsulfanylphenyl)methanamine;[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-(4-methylsulfonylphenyl)methanamine with MolForge

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Related Compounds

N-[1-Butyl-3-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]quinoxalin-2-yl]-benzenesulfonamide
CID 1930124
N-[1-Allyl-3-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]quinoxalin-2-yl]-benzenesulfonamide
CID 1942142
N-[4-[(1R,5S)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenyl-butyl]benzenesulfonamide
CID 50943793
3-[1-(Benzenesulfonyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395300
3-[1-(5-Ethylpyrimidin-2-yl)piperidin-4-yl]-6-(4-methylsulfonylphenyl)triazolo[4,5-c]pyridine
CID 68021959
N-(3-Benzenesulfonyl-1-butyl-1H-pyrrolo[2,3-b]quinoxalin-2-yl)-4-methyl-benzenesulfonamide
CID 3787408
4-[4-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-1H-imidazol-5-yl]-2-phenyl-1H-pyrrolo[2,3-b]pyridine
CID 71453733
N-benzyl-3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzenesulfonamide
CID 90670270
6-(3-Methylsulfonylphenyl)-3-(4-piperazin-1-ylsulfonylphenyl)imidazo[1,2-b]pyridazine
CID 118720962
3-[2-(4-methylsulfonylphenyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridine
CID 118735333
1-Methyl-3-[2-(4-methylsulfonylphenyl)pyrimidin-4-yl]pyrrolo[2,3-c]pyridine
CID 118735334
7-methyl-3-[2-(4-methylsulfonylphenyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridine
CID 118735335

Frequently Asked Questions

What is the IUPAC name of [5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-(4-methylsulfanylphenyl)methanamine;[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-(4-methylsulfonylphenyl)methanamine?
The IUPAC name of [5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-(4-methylsulfanylphenyl)methanamine;[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-(4-methylsulfonylphenyl)methanamine (CID 157063686) is [5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-(4-methylsulfanylphenyl)methanamine;[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-(4-methylsulfonylphenyl)methanamine.
What is the SMILES notation for [5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-(4-methylsulfanylphenyl)methanamine;[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-(4-methylsulfonylphenyl)methanamine?
The canonical SMILES for [5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-(4-methylsulfanylphenyl)methanamine;[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-(4-methylsulfonylphenyl)methanamine is CSc1ccc(C(N)c2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n2)cc1.Cc1ccc(S(=O)(=O)n2ccc3nc(C(N)c4ccc(S(C)(=O)=O)cc4)cnc32)cc1.
What is the InChIKey of [5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-(4-methylsulfanylphenyl)methanamine;[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-(4-methylsulfonylphenyl)methanamine?
The InChIKey is ABPWESUVOPNMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S2.C21H20N4O2S2/c1-14-3-7-17(8-4-14)31(28,29)25-12-11-18-21(25)23-13-19(24-18)20(22)15-5-9-16(10-6-15)30(2,26)27;1-14-3-9-17(10-4-14)29(26,27)25-12-11-18-21(25)23-13-19(24-18)20(22)15-5-7-16(28-2)8-6-15/h3-13,20H,22H2,1-2H3;3-13,20H,22H2,1-2H3.
What are the key properties of [5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-(4-methylsulfanylphenyl)methanamine;[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-(4-methylsulfonylphenyl)methanamine?
[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-(4-methylsulfanylphenyl)methanamine;[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-(4-methylsulfonylphenyl)methanamine has a molecular weight of 881.10 g/mol, XLogP of 6.18, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-(4-methylsulfanylphenyl)methanamine;[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-(4-methylsulfonylphenyl)methanamine is sourced from PubChem (CID 157063686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).