1-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]but-3-en-1-amine

C17H18N4O2S — CID 58557193

IUPAC1-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]but-3-en-1-amine
SMILESC=CCC(N)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)n1
InChIInChI=1S/C17H18N4O2S/c1-3-4-14(18)16-11-19-17-15(20-16)9-10-21(17)24(22,23)13-7-5-12(2)6-8-13/h3,5-11,14H,1,4,18H2,2H3
InChIKeyNZHOMYFCGWWDRL-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.55
Rot. Bonds5

About 1-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]but-3-en-1-amine

1-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]but-3-en-1-amine (PubChem CID 58557193) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 1-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]but-3-en-1-amine.

Molecular Properties

Compound Name1-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]but-3-en-1-amine
PubChem CID58557193
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name1-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]but-3-en-1-amine
SMILESC=CCC(N)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)n1
InChIInChI=1S/C17H18N4O2S/c1-3-4-14(18)16-11-19-17-15(20-16)9-10-21(17)24(22,23)13-7-5-12(2)6-8-13/h3,5-11,14H,1,4,18H2,2H3
InChIKeyNZHOMYFCGWWDRL-UHFFFAOYSA-N
XLogP2.55
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1-azidoethyl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine
CID 58010150
[2,2-dimethyl-1-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]propyl]carbamic acid
CID 67216596
5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine-2-carbohydrazide
CID 174659530
5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine-2-carbonitrile
CID 58382109
methyl-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]diazene
CID 143912182
2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;methyl 5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine-2-carboxylate
CID 162025946
5-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 151827977
benzyl (3R,4S)-3-[4-ethoxy-3-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-oxobutanoyl]-4-ethylpyrrolidine-1-carboxylate
CID 135302263
5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-amine
CID 67078609
tert-butyl N-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamate
CID 58009926
3-methyl-10-(4-methylphenyl)sulfonyl-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 141466911
1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 69081244

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]but-3-en-1-amine?
The IUPAC name of 1-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]but-3-en-1-amine (CID 58557193) is 1-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]but-3-en-1-amine.
What is the SMILES notation for 1-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]but-3-en-1-amine?
The canonical SMILES for 1-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]but-3-en-1-amine is C=CCC(N)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)n1.
What is the InChIKey of 1-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]but-3-en-1-amine?
The InChIKey is NZHOMYFCGWWDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-3-4-14(18)16-11-19-17-15(20-16)9-10-21(17)24(22,23)13-7-5-12(2)6-8-13/h3,5-11,14H,1,4,18H2,2H3.
What are the key properties of 1-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]but-3-en-1-amine?
1-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]but-3-en-1-amine has a molecular weight of 342.42 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]but-3-en-1-amine is sourced from PubChem (CID 58557193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).