[4-azaniumyl-3-[2-(methanesulfonamido)ethyl]phenyl]-diethylazanium

C13H25N3O2S+2 — CID 23382922

IUPAC[4-azaniumyl-3-[2-(methanesulfonamido)ethyl]phenyl]-diethylazanium
SMILESCC[NH+](CC)c1ccc([NH3+])c(CCNS(C)(=O)=O)c1
InChIInChI=1S/C13H23N3O2S/c1-4-16(5-2)12-6-7-13(14)11(10-12)8-9-15-19(3,17)18/h6-7,10,15H,4-5,8-9,14H2,1-3H3/p+2
InChIKeyRGQFFQXJSCXIJX-UHFFFAOYSA-P
MW287.43 g/mol
LogP-0.79
Rot. Bonds7

About [4-azaniumyl-3-[2-(methanesulfonamido)ethyl]phenyl]-diethylazanium

[4-azaniumyl-3-[2-(methanesulfonamido)ethyl]phenyl]-diethylazanium (PubChem CID 23382922) has the molecular formula C13H25N3O2S+2 and a molecular weight of 287.43 g/mol. Its IUPAC name is [4-azaniumyl-3-[2-(methanesulfonamido)ethyl]phenyl]-diethylazanium.

Molecular Properties

Compound Name[4-azaniumyl-3-[2-(methanesulfonamido)ethyl]phenyl]-diethylazanium
PubChem CID23382922
Molecular FormulaC13H25N3O2S+2
Molecular Weight287.43 g/mol
Exact Mass287.17
IUPAC Name[4-azaniumyl-3-[2-(methanesulfonamido)ethyl]phenyl]-diethylazanium
SMILESCC[NH+](CC)c1ccc([NH3+])c(CCNS(C)(=O)=O)c1
InChIInChI=1S/C13H23N3O2S/c1-4-16(5-2)12-6-7-13(14)11(10-12)8-9-15-19(3,17)18/h6-7,10,15H,4-5,8-9,14H2,1-3H3/p+2
InChIKeyRGQFFQXJSCXIJX-UHFFFAOYSA-P
XLogP-0.79
TPSA78.25 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 5-0.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[2-(methanesulfonamido)ethyl]-4-methylbenzenesulfonamide
CID 67901778
N-[2-(4-propylphenyl)ethyl]methanesulfonamide
CID 110787811
N-[2-(5-tert-butyl-2-methylphenyl)ethyl]methanesulfonamide
CID 110787932
N-[2-[5-ethyl-2-(ethylamino)phenyl]ethyl]methanesulfonamide
CID 23464081
N-[2-[2-(diethylamino)phenyl]ethyl]methanesulfonamide
CID 18921278
N-[2-(2-bromo-5-chlorophenyl)ethyl]methanesulfonamide
CID 122140732
4-chloro-2-[2-(methanesulfonamido)ethyl]benzenesulfonic acid
CID 54148909
N-[2-(2,5-diamino-3,4-dimethylphenyl)ethyl]methanesulfonamide
CID 174468655
N-[2-(1H-indol-2-yl)ethyl]methanesulfonamide
CID 20598528
N-[2-(2,5-dichloro-4-methoxyphenyl)ethyl]methanesulfonamide
CID 110789595
N-[2-(3-hydroxyphenyl)ethyl]methanesulfonamide
CID 52911550
N,N-diethyl-4-[2-(methanesulfonamido)ethyl]benzenesulfonamide
CID 30126219

Frequently Asked Questions

What is the IUPAC name of [4-azaniumyl-3-[2-(methanesulfonamido)ethyl]phenyl]-diethylazanium?
The IUPAC name of [4-azaniumyl-3-[2-(methanesulfonamido)ethyl]phenyl]-diethylazanium (CID 23382922) is [4-azaniumyl-3-[2-(methanesulfonamido)ethyl]phenyl]-diethylazanium.
What is the SMILES notation for [4-azaniumyl-3-[2-(methanesulfonamido)ethyl]phenyl]-diethylazanium?
The canonical SMILES for [4-azaniumyl-3-[2-(methanesulfonamido)ethyl]phenyl]-diethylazanium is CC[NH+](CC)c1ccc([NH3+])c(CCNS(C)(=O)=O)c1.
What is the InChIKey of [4-azaniumyl-3-[2-(methanesulfonamido)ethyl]phenyl]-diethylazanium?
The InChIKey is RGQFFQXJSCXIJX-UHFFFAOYSA-P. The full InChI is InChI=1S/C13H23N3O2S/c1-4-16(5-2)12-6-7-13(14)11(10-12)8-9-15-19(3,17)18/h6-7,10,15H,4-5,8-9,14H2,1-3H3/p+2.
What are the key properties of [4-azaniumyl-3-[2-(methanesulfonamido)ethyl]phenyl]-diethylazanium?
[4-azaniumyl-3-[2-(methanesulfonamido)ethyl]phenyl]-diethylazanium has a molecular weight of 287.43 g/mol, XLogP of -0.79, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-azaniumyl-3-[2-(methanesulfonamido)ethyl]phenyl]-diethylazanium is sourced from PubChem (CID 23382922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).