N-[2-(2-methoxyethyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-2-ium-8-yl]methanesulfonamide

C14H21N4O3S+ — CID 7555857

IUPACN-[2-(2-methoxyethyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-2-ium-8-yl]methanesulfonamide
SMILESCOCC[NH+]1CCn2c(nc3cc(NS(C)(=O)=O)ccc32)C1
InChIInChI=1S/C14H20N4O3S/c1-21-8-7-17-5-6-18-13-4-3-11(16-22(2,19)20)9-12(13)15-14(18)10-17/h3-4,9,16H,5-8,10H2,1-2H3/p+1
InChIKeyAGJZBDMPURJFQI-UHFFFAOYSA-O
MW325.41 g/mol
LogP-0.55
Rot. Bonds5

About N-[2-(2-methoxyethyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-2-ium-8-yl]methanesulfonamide

N-[2-(2-methoxyethyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-2-ium-8-yl]methanesulfonamide (PubChem CID 7555857) has the molecular formula C14H21N4O3S+ and a molecular weight of 325.41 g/mol. Its IUPAC name is N-[2-(2-methoxyethyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-2-ium-8-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(2-methoxyethyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-2-ium-8-yl]methanesulfonamide
PubChem CID7555857
Molecular FormulaC14H21N4O3S+
Molecular Weight325.41 g/mol
Exact Mass325.13
IUPAC NameN-[2-(2-methoxyethyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-2-ium-8-yl]methanesulfonamide
SMILESCOCC[NH+]1CCn2c(nc3cc(NS(C)(=O)=O)ccc32)C1
InChIInChI=1S/C14H20N4O3S/c1-21-8-7-17-5-6-18-13-4-3-11(16-22(2,19)20)9-12(13)15-14(18)10-17/h3-4,9,16H,5-8,10H2,1-2H3/p+1
InChIKeyAGJZBDMPURJFQI-UHFFFAOYSA-O
XLogP-0.55
TPSA77.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3-methoxypropyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanesulfonamide
CID 50750481
N-(2-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl)methanesulfonamide
CID 50750495
N-[2-(3-methoxypropyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]benzenesulfonamide;dihydrochloride
CID 146052300
ethyl N-[2-[(1R)-1-phenylethyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-2-ium-8-yl]carbamate
CID 7008637
N-[2-(furan-2-ylmethyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-2-ium-8-yl]butanamide
CID 7005817
N-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)methanesulfonamide
CID 110779354
N-[2-(4-methoxyphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]benzenesulfonamide
CID 2038541
N-(1-propan-2-ylbenzimidazol-5-yl)methanesulfonamide
CID 110779145
1-cyclohexyl-3-[2-(3-methoxypropyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]urea
CID 50750465
(3R)-N-(2-methoxyethyl)-3-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide
CID 92752194
N-[1-(2-phenylethyl)benzimidazol-5-yl]methanesulfonamide
CID 17139121
2-methylsulfonyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide
CID 18083676

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyethyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-2-ium-8-yl]methanesulfonamide?
The IUPAC name of N-[2-(2-methoxyethyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-2-ium-8-yl]methanesulfonamide (CID 7555857) is N-[2-(2-methoxyethyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-2-ium-8-yl]methanesulfonamide.
What is the SMILES notation for N-[2-(2-methoxyethyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-2-ium-8-yl]methanesulfonamide?
The canonical SMILES for N-[2-(2-methoxyethyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-2-ium-8-yl]methanesulfonamide is COCC[NH+]1CCn2c(nc3cc(NS(C)(=O)=O)ccc32)C1.
What is the InChIKey of N-[2-(2-methoxyethyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-2-ium-8-yl]methanesulfonamide?
The InChIKey is AGJZBDMPURJFQI-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H20N4O3S/c1-21-8-7-17-5-6-18-13-4-3-11(16-22(2,19)20)9-12(13)15-14(18)10-17/h3-4,9,16H,5-8,10H2,1-2H3/p+1.
What are the key properties of N-[2-(2-methoxyethyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-2-ium-8-yl]methanesulfonamide?
N-[2-(2-methoxyethyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-2-ium-8-yl]methanesulfonamide has a molecular weight of 325.41 g/mol, XLogP of -0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyethyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-2-ium-8-yl]methanesulfonamide is sourced from PubChem (CID 7555857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).