6-(2-methoxy-4-methylsulfonylphenyl)-4-methyl-N-(thiolan-2-ylmethyl)-1,2,3,6-tetrahydropyrazin-4-ium-2-amine

C18H28N3O3S2+ — CID 156650314

IUPAC6-(2-methoxy-4-methylsulfonylphenyl)-4-methyl-N-(thiolan-2-ylmethyl)-1,2,3,6-tetrahydropyrazin-4-ium-2-amine
SMILESCOc1cc(S(C)(=O)=O)ccc1C1C=[N+](C)CC(NCC2CCCS2)N1
InChIInChI=1S/C18H28N3O3S2/c1-21-11-16(20-18(12-21)19-10-13-5-4-8-25-13)15-7-6-14(26(3,22)23)9-17(15)24-2/h6-7,9,11,13,16,18-20H,4-5,8,10,12H2,1-3H3/q+1
InChIKeyITGDRWBXHQXBPJ-UHFFFAOYSA-N
MW398.57 g/mol
LogP1.27
Rot. Bonds6

About 6-(2-methoxy-4-methylsulfonylphenyl)-4-methyl-N-(thiolan-2-ylmethyl)-1,2,3,6-tetrahydropyrazin-4-ium-2-amine

6-(2-methoxy-4-methylsulfonylphenyl)-4-methyl-N-(thiolan-2-ylmethyl)-1,2,3,6-tetrahydropyrazin-4-ium-2-amine (PubChem CID 156650314) has the molecular formula C18H28N3O3S2+ and a molecular weight of 398.57 g/mol. Its IUPAC name is 6-(2-methoxy-4-methylsulfonylphenyl)-4-methyl-N-(thiolan-2-ylmethyl)-1,2,3,6-tetrahydropyrazin-4-ium-2-amine.

Molecular Properties

Compound Name6-(2-methoxy-4-methylsulfonylphenyl)-4-methyl-N-(thiolan-2-ylmethyl)-1,2,3,6-tetrahydropyrazin-4-ium-2-amine
PubChem CID156650314
Molecular FormulaC18H28N3O3S2+
Molecular Weight398.57 g/mol
Exact Mass398.16
IUPAC Name6-(2-methoxy-4-methylsulfonylphenyl)-4-methyl-N-(thiolan-2-ylmethyl)-1,2,3,6-tetrahydropyrazin-4-ium-2-amine
SMILESCOc1cc(S(C)(=O)=O)ccc1C1C=[N+](C)CC(NCC2CCCS2)N1
InChIInChI=1S/C18H28N3O3S2/c1-21-11-16(20-18(12-21)19-10-13-5-4-8-25-13)15-7-6-14(26(3,22)23)9-17(15)24-2/h6-7,9,11,13,16,18-20H,4-5,8,10,12H2,1-3H3/q+1
InChIKeyITGDRWBXHQXBPJ-UHFFFAOYSA-N
XLogP1.27
TPSA70.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxy-4-methylsulfonylphenyl)-4-methyl-N-(thiolan-2-ylmethyl)-1,2,3,6-tetrahydropyrazin-4-ium-2-amine?
The IUPAC name of 6-(2-methoxy-4-methylsulfonylphenyl)-4-methyl-N-(thiolan-2-ylmethyl)-1,2,3,6-tetrahydropyrazin-4-ium-2-amine (CID 156650314) is 6-(2-methoxy-4-methylsulfonylphenyl)-4-methyl-N-(thiolan-2-ylmethyl)-1,2,3,6-tetrahydropyrazin-4-ium-2-amine.
What is the SMILES notation for 6-(2-methoxy-4-methylsulfonylphenyl)-4-methyl-N-(thiolan-2-ylmethyl)-1,2,3,6-tetrahydropyrazin-4-ium-2-amine?
The canonical SMILES for 6-(2-methoxy-4-methylsulfonylphenyl)-4-methyl-N-(thiolan-2-ylmethyl)-1,2,3,6-tetrahydropyrazin-4-ium-2-amine is COc1cc(S(C)(=O)=O)ccc1C1C=[N+](C)CC(NCC2CCCS2)N1.
What is the InChIKey of 6-(2-methoxy-4-methylsulfonylphenyl)-4-methyl-N-(thiolan-2-ylmethyl)-1,2,3,6-tetrahydropyrazin-4-ium-2-amine?
The InChIKey is ITGDRWBXHQXBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N3O3S2/c1-21-11-16(20-18(12-21)19-10-13-5-4-8-25-13)15-7-6-14(26(3,22)23)9-17(15)24-2/h6-7,9,11,13,16,18-20H,4-5,8,10,12H2,1-3H3/q+1.
What are the key properties of 6-(2-methoxy-4-methylsulfonylphenyl)-4-methyl-N-(thiolan-2-ylmethyl)-1,2,3,6-tetrahydropyrazin-4-ium-2-amine?
6-(2-methoxy-4-methylsulfonylphenyl)-4-methyl-N-(thiolan-2-ylmethyl)-1,2,3,6-tetrahydropyrazin-4-ium-2-amine has a molecular weight of 398.57 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxy-4-methylsulfonylphenyl)-4-methyl-N-(thiolan-2-ylmethyl)-1,2,3,6-tetrahydropyrazin-4-ium-2-amine is sourced from PubChem (CID 156650314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).