5-but-3-enyl-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydropyrazine

C22H26N2O4S2 — CID 134940775

IUPAC5-but-3-enyl-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydropyrazine
SMILESC=CCCC1=CN(S(=O)(=O)c2ccc(C)cc2)CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H26N2O4S2/c1-4-5-6-20-17-23(29(25,26)21-11-7-18(2)8-12-21)15-16-24(20)30(27,28)22-13-9-19(3)10-14-22/h4,7-14,17H,1,5-6,15-16H2,2-3H3
InChIKeyMZEOSDBHXACENO-UHFFFAOYSA-N
MW446.59 g/mol
LogP3.81
Rot. Bonds7

About 5-but-3-enyl-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydropyrazine

5-but-3-enyl-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydropyrazine (PubChem CID 134940775) has the molecular formula C22H26N2O4S2 and a molecular weight of 446.59 g/mol. Its IUPAC name is 5-but-3-enyl-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydropyrazine.

Molecular Properties

Compound Name5-but-3-enyl-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydropyrazine
PubChem CID134940775
Molecular FormulaC22H26N2O4S2
Molecular Weight446.59 g/mol
Exact Mass446.13
IUPAC Name5-but-3-enyl-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydropyrazine
SMILESC=CCCC1=CN(S(=O)(=O)c2ccc(C)cc2)CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H26N2O4S2/c1-4-5-6-20-17-23(29(25,26)21-11-7-18(2)8-12-21)15-16-24(20)30(27,28)22-13-9-19(3)10-14-22/h4,7-14,17H,1,5-6,15-16H2,2-3H3
InChIKeyMZEOSDBHXACENO-UHFFFAOYSA-N
XLogP3.81
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-but-3-enyl-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydropyrazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Methyl-N,N-bis(2-(((4-methylphenyl)sulfonyl)amino)ethyl)benzenesulfonamide
CID 316685
N,N'-Ethylenebis(N-methyl-P-toluenesulfonamide)
CID 228118
1H-1,4,7-Triazonine, octahydro-1,4,7-tris((4-methylphenyl)sulfonyl)-
CID 564157
(E)-1-(4-ethylphenylsulfonyl)-4-phenyl-2,3,6,7-tetrahydro-1H-azepine
CID 25193006
(E)-4-phenyl-1-tosyl-2,3,6,7-tetrahydro-1H-azepine
CID 25193007
(E)-5-phenyl-1-tosyl-2,3,4,7-tetrahydro-1H-azepine
CID 25193145
1,4-Ditosyl-1,4-diazepane
CID 373718
n,n',n''-tri-p-tosyldiethylenetriamine,disodium salt
CID 6100341
9-(Cyclohexylmethyl)-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride
CID 396225
1-(Toluene-4-sulfonyl)-4-(4-trifluoromethyl-benzenesulfonyl)-[1,4]diazepane
CID 651080
1-((4-Tosylpiperazin-1-yl)sulfonyl)azepane
CID 2235188
1-(Benzenesulfonyl)-9-(cyclohexylmethyl)-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride
CID 56668644

Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydropyrazine?
The IUPAC name of 5-but-3-enyl-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydropyrazine (CID 134940775) is 5-but-3-enyl-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydropyrazine.
What is the SMILES notation for 5-but-3-enyl-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydropyrazine?
The canonical SMILES for 5-but-3-enyl-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydropyrazine is C=CCCC1=CN(S(=O)(=O)c2ccc(C)cc2)CCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 5-but-3-enyl-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydropyrazine?
The InChIKey is MZEOSDBHXACENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S2/c1-4-5-6-20-17-23(29(25,26)21-11-7-18(2)8-12-21)15-16-24(20)30(27,28)22-13-9-19(3)10-14-22/h4,7-14,17H,1,5-6,15-16H2,2-3H3.
What are the key properties of 5-but-3-enyl-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydropyrazine?
5-but-3-enyl-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydropyrazine has a molecular weight of 446.59 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-enyl-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydropyrazine is sourced from PubChem (CID 134940775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).