N-[2-(3-methoxypropyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]benzenesulfonamide;dihydrochloride

C20H26Cl2N4O3S — CID 146052300

IUPACN-[2-(3-methoxypropyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]benzenesulfonamide;dihydrochloride
SMILESCOCCCN1CCn2c(nc3cc(NS(=O)(=O)c4ccccc4)ccc32)C1.Cl.Cl
InChIInChI=1S/C20H24N4O3S.2ClH/c1-27-13-5-10-23-11-12-24-19-9-8-16(14-18(19)21-20(24)15-23)22-28(25,26)17-6-3-2-4-7-17;;/h2-4,6-9,14,22H,5,10-13,15H2,1H3;2*1H
InChIKeyBXLARDPEYOAUNU-UHFFFAOYSA-N
MW473.43 g/mol
LogP3.53
Rot. Bonds7

About N-[2-(3-methoxypropyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]benzenesulfonamide;dihydrochloride

N-[2-(3-methoxypropyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]benzenesulfonamide;dihydrochloride (PubChem CID 146052300) has the molecular formula C20H26Cl2N4O3S and a molecular weight of 473.43 g/mol. Its IUPAC name is N-[2-(3-methoxypropyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]benzenesulfonamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-(3-methoxypropyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]benzenesulfonamide;dihydrochloride
PubChem CID146052300
Molecular FormulaC20H26Cl2N4O3S
Molecular Weight473.43 g/mol
Exact Mass472.11
IUPAC NameN-[2-(3-methoxypropyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]benzenesulfonamide;dihydrochloride
SMILESCOCCCN1CCn2c(nc3cc(NS(=O)(=O)c4ccccc4)ccc32)C1.Cl.Cl
InChIInChI=1S/C20H24N4O3S.2ClH/c1-27-13-5-10-23-11-12-24-19-9-8-16(14-18(19)21-20(24)15-23)22-28(25,26)17-6-3-2-4-7-17;;/h2-4,6-9,14,22H,5,10-13,15H2,1H3;2*1H
InChIKeyBXLARDPEYOAUNU-UHFFFAOYSA-N
XLogP3.53
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.43
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxypropyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]benzenesulfonamide;dihydrochloride?
The IUPAC name of N-[2-(3-methoxypropyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]benzenesulfonamide;dihydrochloride (CID 146052300) is N-[2-(3-methoxypropyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]benzenesulfonamide;dihydrochloride.
What is the SMILES notation for N-[2-(3-methoxypropyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]benzenesulfonamide;dihydrochloride?
The canonical SMILES for N-[2-(3-methoxypropyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]benzenesulfonamide;dihydrochloride is COCCCN1CCn2c(nc3cc(NS(=O)(=O)c4ccccc4)ccc32)C1.Cl.Cl.
What is the InChIKey of N-[2-(3-methoxypropyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]benzenesulfonamide;dihydrochloride?
The InChIKey is BXLARDPEYOAUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S.2ClH/c1-27-13-5-10-23-11-12-24-19-9-8-16(14-18(19)21-20(24)15-23)22-28(25,26)17-6-3-2-4-7-17;;/h2-4,6-9,14,22H,5,10-13,15H2,1H3;2*1H.
What are the key properties of N-[2-(3-methoxypropyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]benzenesulfonamide;dihydrochloride?
N-[2-(3-methoxypropyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]benzenesulfonamide;dihydrochloride has a molecular weight of 473.43 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxypropyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]benzenesulfonamide;dihydrochloride is sourced from PubChem (CID 146052300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).