4-[2-methyl-1-methylsulfonyl-3-(1-oxidopyrazin-1-ium-2-yl)propan-2-yl]oxybenzonitrile

C16H17N3O4S — CID 19895592

IUPAC4-[2-methyl-1-methylsulfonyl-3-(1-oxidopyrazin-1-ium-2-yl)propan-2-yl]oxybenzonitrile
SMILESCC(Cc1cncc[n+]1[O-])(CS(C)(=O)=O)Oc1ccc(C#N)cc1
InChIInChI=1S/C16H17N3O4S/c1-16(12-24(2,21)22,9-14-11-18-7-8-19(14)20)23-15-5-3-13(10-17)4-6-15/h3-8,11H,9,12H2,1-2H3
InChIKeyOEVVWDPDQHSJJH-UHFFFAOYSA-N
MW347.40 g/mol
LogP1.01
Rot. Bonds6

About 4-[2-methyl-1-methylsulfonyl-3-(1-oxidopyrazin-1-ium-2-yl)propan-2-yl]oxybenzonitrile

4-[2-methyl-1-methylsulfonyl-3-(1-oxidopyrazin-1-ium-2-yl)propan-2-yl]oxybenzonitrile (PubChem CID 19895592) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is 4-[2-methyl-1-methylsulfonyl-3-(1-oxidopyrazin-1-ium-2-yl)propan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[2-methyl-1-methylsulfonyl-3-(1-oxidopyrazin-1-ium-2-yl)propan-2-yl]oxybenzonitrile
PubChem CID19895592
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name4-[2-methyl-1-methylsulfonyl-3-(1-oxidopyrazin-1-ium-2-yl)propan-2-yl]oxybenzonitrile
SMILESCC(Cc1cncc[n+]1[O-])(CS(C)(=O)=O)Oc1ccc(C#N)cc1
InChIInChI=1S/C16H17N3O4S/c1-16(12-24(2,21)22,9-14-11-18-7-8-19(14)20)23-15-5-3-13(10-17)4-6-15/h3-8,11H,9,12H2,1-2H3
InChIKeyOEVVWDPDQHSJJH-UHFFFAOYSA-N
XLogP1.01
TPSA106.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-1-methylsulfonyl-3-(1-oxidopyrazin-1-ium-2-yl)propan-2-yl]oxybenzonitrile?
The IUPAC name of 4-[2-methyl-1-methylsulfonyl-3-(1-oxidopyrazin-1-ium-2-yl)propan-2-yl]oxybenzonitrile (CID 19895592) is 4-[2-methyl-1-methylsulfonyl-3-(1-oxidopyrazin-1-ium-2-yl)propan-2-yl]oxybenzonitrile.
What is the SMILES notation for 4-[2-methyl-1-methylsulfonyl-3-(1-oxidopyrazin-1-ium-2-yl)propan-2-yl]oxybenzonitrile?
The canonical SMILES for 4-[2-methyl-1-methylsulfonyl-3-(1-oxidopyrazin-1-ium-2-yl)propan-2-yl]oxybenzonitrile is CC(Cc1cncc[n+]1[O-])(CS(C)(=O)=O)Oc1ccc(C#N)cc1.
What is the InChIKey of 4-[2-methyl-1-methylsulfonyl-3-(1-oxidopyrazin-1-ium-2-yl)propan-2-yl]oxybenzonitrile?
The InChIKey is OEVVWDPDQHSJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-16(12-24(2,21)22,9-14-11-18-7-8-19(14)20)23-15-5-3-13(10-17)4-6-15/h3-8,11H,9,12H2,1-2H3.
What are the key properties of 4-[2-methyl-1-methylsulfonyl-3-(1-oxidopyrazin-1-ium-2-yl)propan-2-yl]oxybenzonitrile?
4-[2-methyl-1-methylsulfonyl-3-(1-oxidopyrazin-1-ium-2-yl)propan-2-yl]oxybenzonitrile has a molecular weight of 347.40 g/mol, XLogP of 1.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-1-methylsulfonyl-3-(1-oxidopyrazin-1-ium-2-yl)propan-2-yl]oxybenzonitrile is sourced from PubChem (CID 19895592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).