N-[2-(2-aminoethoxy)ethyl]-4-methylsulfonylbenzamide

C12H18N2O4S — CID 63753546

IUPACN-[2-(2-aminoethoxy)ethyl]-4-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)NCCOCCN)cc1
InChIInChI=1S/C12H18N2O4S/c1-19(16,17)11-4-2-10(3-5-11)12(15)14-7-9-18-8-6-13/h2-5H,6-9,13H2,1H3,(H,14,15)
InChIKeyJZLRVPVTRNPIIP-UHFFFAOYSA-N
MW286.35 g/mol
LogP-0.20
Rot. Bonds7

About N-[2-(2-aminoethoxy)ethyl]-4-methylsulfonylbenzamide

N-[2-(2-aminoethoxy)ethyl]-4-methylsulfonylbenzamide (PubChem CID 63753546) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is N-[2-(2-aminoethoxy)ethyl]-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(2-aminoethoxy)ethyl]-4-methylsulfonylbenzamide
PubChem CID63753546
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC NameN-[2-(2-aminoethoxy)ethyl]-4-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)NCCOCCN)cc1
InChIInChI=1S/C12H18N2O4S/c1-19(16,17)11-4-2-10(3-5-11)12(15)14-7-9-18-8-6-13/h2-5H,6-9,13H2,1H3,(H,14,15)
InChIKeyJZLRVPVTRNPIIP-UHFFFAOYSA-N
XLogP-0.20
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-methylbenzamide;ethane
CID 143583879
N-[2-(2-aminoethoxy)ethyl]-4-propan-2-yloxybenzamide
CID 82354283
N-[2-(2-aminoethoxy)ethyl]-4-butoxybenzamide
CID 63755737
N-[2-[2-[2-[(2-aminoacetyl)amino]ethoxy]ethoxy]ethyl]-4-sulfamoylbenzamide
CID 2150
[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl] thiohypochlorite
CID 144680353
4-methylsulfonylbenzohydrazide
CID 11042107
N-(3-aminobutyl)-4-methylsulfonylbenzamide;hydrochloride
CID 119499324
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-azidobenzamide
CID 14697250
N-[2-(2-methylpropoxy)ethyl]-4-sulfamoylbenzamide
CID 115590077
N-(5-bromopentyl)-4-methylsulfonylbenzamide
CID 107321863
N-[2-(2-hydroxyethoxy)ethyl]-4-(methylsulfonylmethyl)benzamide
CID 60742768
N-[2-(2-methoxyethoxy)ethyl]-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 55685287

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-aminoethoxy)ethyl]-4-methylsulfonylbenzamide?
The IUPAC name of N-[2-(2-aminoethoxy)ethyl]-4-methylsulfonylbenzamide (CID 63753546) is N-[2-(2-aminoethoxy)ethyl]-4-methylsulfonylbenzamide.
What is the SMILES notation for N-[2-(2-aminoethoxy)ethyl]-4-methylsulfonylbenzamide?
The canonical SMILES for N-[2-(2-aminoethoxy)ethyl]-4-methylsulfonylbenzamide is CS(=O)(=O)c1ccc(C(=O)NCCOCCN)cc1.
What is the InChIKey of N-[2-(2-aminoethoxy)ethyl]-4-methylsulfonylbenzamide?
The InChIKey is JZLRVPVTRNPIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-19(16,17)11-4-2-10(3-5-11)12(15)14-7-9-18-8-6-13/h2-5H,6-9,13H2,1H3,(H,14,15).
What are the key properties of N-[2-(2-aminoethoxy)ethyl]-4-methylsulfonylbenzamide?
N-[2-(2-aminoethoxy)ethyl]-4-methylsulfonylbenzamide has a molecular weight of 286.35 g/mol, XLogP of -0.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-aminoethoxy)ethyl]-4-methylsulfonylbenzamide is sourced from PubChem (CID 63753546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).