N-[3-(2-aminoethoxy)propyl]-2,5-dimethylbenzenesulfonamide

C13H22N2O3S — CID 106308141

IUPACN-[3-(2-aminoethoxy)propyl]-2,5-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCCCOCCN)c1
InChIInChI=1S/C13H22N2O3S/c1-11-4-5-12(2)13(10-11)19(16,17)15-7-3-8-18-9-6-14/h4-5,10,15H,3,6-9,14H2,1-2H3
InChIKeyVWXHOEXJYRZKSK-UHFFFAOYSA-N
MW286.40 g/mol
LogP0.95
Rot. Bonds8

About N-[3-(2-aminoethoxy)propyl]-2,5-dimethylbenzenesulfonamide

N-[3-(2-aminoethoxy)propyl]-2,5-dimethylbenzenesulfonamide (PubChem CID 106308141) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is N-[3-(2-aminoethoxy)propyl]-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(2-aminoethoxy)propyl]-2,5-dimethylbenzenesulfonamide
PubChem CID106308141
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC NameN-[3-(2-aminoethoxy)propyl]-2,5-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCCCOCCN)c1
InChIInChI=1S/C13H22N2O3S/c1-11-4-5-12(2)13(10-11)19(16,17)15-7-3-8-18-9-6-14/h4-5,10,15H,3,6-9,14H2,1-2H3
InChIKeyVWXHOEXJYRZKSK-UHFFFAOYSA-N
XLogP0.95
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2,5-dimethylbenzenesulfonamide
CID 2414109
2,5-dimethyl-N-undecylbenzenesulfonamide
CID 19681448
N-decyl-2,5-dimethylbenzenesulfonamide
CID 19681411
2,5-dimethyl-N-[3-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 119965080
N-[3-(ethylamino)propyl]-2,5-dimethylbenzenesulfonamide
CID 43606579
N-(6-chlorohexyl)-2,5-dimethylbenzenesulfonamide
CID 114008809
2,5-dimethyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]benzenesulfonamide
CID 113101162
2,5-dimethyl-N-(3-phenylpropyl)benzenesulfonamide
CID 2439946
N-(4-hydroxypentyl)-2,5-dimethylbenzenesulfonamide
CID 107271098
N-[2-(4-fluorophenoxy)ethyl]-2,5-dimethylbenzenesulfonamide
CID 30867090
N-[2-(4-bromophenoxy)ethyl]-2,5-dimethylbenzenesulfonamide
CID 113099742
N-(4-aminobutyl)-2-chloro-5-methylbenzenesulfonamide;hydrochloride
CID 120583388

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-aminoethoxy)propyl]-2,5-dimethylbenzenesulfonamide?
The IUPAC name of N-[3-(2-aminoethoxy)propyl]-2,5-dimethylbenzenesulfonamide (CID 106308141) is N-[3-(2-aminoethoxy)propyl]-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[3-(2-aminoethoxy)propyl]-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-[3-(2-aminoethoxy)propyl]-2,5-dimethylbenzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)NCCCOCCN)c1.
What is the InChIKey of N-[3-(2-aminoethoxy)propyl]-2,5-dimethylbenzenesulfonamide?
The InChIKey is VWXHOEXJYRZKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-11-4-5-12(2)13(10-11)19(16,17)15-7-3-8-18-9-6-14/h4-5,10,15H,3,6-9,14H2,1-2H3.
What are the key properties of N-[3-(2-aminoethoxy)propyl]-2,5-dimethylbenzenesulfonamide?
N-[3-(2-aminoethoxy)propyl]-2,5-dimethylbenzenesulfonamide has a molecular weight of 286.40 g/mol, XLogP of 0.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-aminoethoxy)propyl]-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 106308141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).