4-[[4-acetyl-5-[(1Z)-buta-1,3-dienyl]-3-methyl-2,3-dihydropyrazin-1-yl]sulfonylmethyl]benzonitrile

C19H21N3O3S — CID 146340793

IUPAC4-[[4-acetyl-5-[(1Z)-buta-1,3-dienyl]-3-methyl-2,3-dihydropyrazin-1-yl]sulfonylmethyl]benzonitrile
SMILESC=C/C=C\C1=CN(S(=O)(=O)Cc2ccc(C#N)cc2)CC(C)N1C(C)=O
InChIInChI=1S/C19H21N3O3S/c1-4-5-6-19-13-21(12-15(2)22(19)16(3)23)26(24,25)14-18-9-7-17(11-20)8-10-18/h4-10,13,15H,1,12,14H2,2-3H3/b6-5-
InChIKeyMVVALNOHKCYXHS-WAYWQWQTSA-N
MW371.46 g/mol
LogP2.52
Rot. Bonds5

About 4-[[4-acetyl-5-[(1Z)-buta-1,3-dienyl]-3-methyl-2,3-dihydropyrazin-1-yl]sulfonylmethyl]benzonitrile

4-[[4-acetyl-5-[(1Z)-buta-1,3-dienyl]-3-methyl-2,3-dihydropyrazin-1-yl]sulfonylmethyl]benzonitrile (PubChem CID 146340793) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 4-[[4-acetyl-5-[(1Z)-buta-1,3-dienyl]-3-methyl-2,3-dihydropyrazin-1-yl]sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-acetyl-5-[(1Z)-buta-1,3-dienyl]-3-methyl-2,3-dihydropyrazin-1-yl]sulfonylmethyl]benzonitrile
PubChem CID146340793
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name4-[[4-acetyl-5-[(1Z)-buta-1,3-dienyl]-3-methyl-2,3-dihydropyrazin-1-yl]sulfonylmethyl]benzonitrile
SMILESC=C/C=C\C1=CN(S(=O)(=O)Cc2ccc(C#N)cc2)CC(C)N1C(C)=O
InChIInChI=1S/C19H21N3O3S/c1-4-5-6-19-13-21(12-15(2)22(19)16(3)23)26(24,25)14-18-9-7-17(11-20)8-10-18/h4-10,13,15H,1,12,14H2,2-3H3/b6-5-
InChIKeyMVVALNOHKCYXHS-WAYWQWQTSA-N
XLogP2.52
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(E)-4-(4-cyanophenyl)but-2-enyl]-6-methyl-2-oxo-3-pyridinyl]-1-phenylmethanesulfonamide
CID 23551896
N-[1-[[(2R)-2-[(4-cyanophenyl)methyl]cyclopropyl]methyl]-6-methyl-2-oxo-3-pyridinyl]-1-phenylmethanesulfonamide
CID 59032659
N-[1-[4-(4-cyanophenyl)but-2-enyl]-6-methyl-2-oxo-3-pyridinyl]-1-phenylmethanesulfonamide
CID 74062141
N-[[4-(4-acetylpiperazin-1-yl)-5-cyanocyclohexa-2,4-dien-1-yl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
CID 123410578
N-[1-[[(1S,2R)-2-[(4-cyanophenyl)methyl]cyclopropyl]methyl]-6-methyl-2-oxo-3-pyridinyl]-1-phenylmethanesulfonamide
CID 142092395
N-[1-[(E)-4-(4-cyanophenyl)but-2-enyl]-6-methyl-2-oxo-3-pyridinyl]-1-cyclohexa-1,3-dien-1-ylmethanesulfonamide
CID 142092569
N-[1-(cyanomethyl)-6-methyl-2-oxo-3-pyridinyl]-1-phenylmethanesulfonamide
CID 163576698
4-[(E)-3-(4-benzylsulfonylpiperazin-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 9261918
4-[[4-(2-Methylpropanoyl)piperazin-1-yl]sulfonylmethyl]benzonitrile
CID 17452188
4-[(4-Acetylpiperazin-1-yl)sulfonylmethyl]benzonitrile
CID 27299472
2-[(4-cyanophenyl)methylsulfonyl-methylamino]-N-propan-2-ylacetamide
CID 27302954
2-[(4-cyanophenyl)methylsulfonyl-methylamino]-N,N-dimethylacetamide
CID 43216444

Frequently Asked Questions

What is the IUPAC name of 4-[[4-acetyl-5-[(1Z)-buta-1,3-dienyl]-3-methyl-2,3-dihydropyrazin-1-yl]sulfonylmethyl]benzonitrile?
The IUPAC name of 4-[[4-acetyl-5-[(1Z)-buta-1,3-dienyl]-3-methyl-2,3-dihydropyrazin-1-yl]sulfonylmethyl]benzonitrile (CID 146340793) is 4-[[4-acetyl-5-[(1Z)-buta-1,3-dienyl]-3-methyl-2,3-dihydropyrazin-1-yl]sulfonylmethyl]benzonitrile.
What is the SMILES notation for 4-[[4-acetyl-5-[(1Z)-buta-1,3-dienyl]-3-methyl-2,3-dihydropyrazin-1-yl]sulfonylmethyl]benzonitrile?
The canonical SMILES for 4-[[4-acetyl-5-[(1Z)-buta-1,3-dienyl]-3-methyl-2,3-dihydropyrazin-1-yl]sulfonylmethyl]benzonitrile is C=C/C=C\C1=CN(S(=O)(=O)Cc2ccc(C#N)cc2)CC(C)N1C(C)=O.
What is the InChIKey of 4-[[4-acetyl-5-[(1Z)-buta-1,3-dienyl]-3-methyl-2,3-dihydropyrazin-1-yl]sulfonylmethyl]benzonitrile?
The InChIKey is MVVALNOHKCYXHS-WAYWQWQTSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-4-5-6-19-13-21(12-15(2)22(19)16(3)23)26(24,25)14-18-9-7-17(11-20)8-10-18/h4-10,13,15H,1,12,14H2,2-3H3/b6-5-.
What are the key properties of 4-[[4-acetyl-5-[(1Z)-buta-1,3-dienyl]-3-methyl-2,3-dihydropyrazin-1-yl]sulfonylmethyl]benzonitrile?
4-[[4-acetyl-5-[(1Z)-buta-1,3-dienyl]-3-methyl-2,3-dihydropyrazin-1-yl]sulfonylmethyl]benzonitrile has a molecular weight of 371.46 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-acetyl-5-[(1Z)-buta-1,3-dienyl]-3-methyl-2,3-dihydropyrazin-1-yl]sulfonylmethyl]benzonitrile is sourced from PubChem (CID 146340793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).