4-(aminomethyl)-N-(3-ethoxypropyl)-3-methylbenzenesulfonamide

C13H22N2O3S — CID 106919050

IUPAC4-(aminomethyl)-N-(3-ethoxypropyl)-3-methylbenzenesulfonamide
SMILESCCOCCCNS(=O)(=O)c1ccc(CN)c(C)c1
InChIInChI=1S/C13H22N2O3S/c1-3-18-8-4-7-15-19(16,17)13-6-5-12(10-14)11(2)9-13/h5-6,9,15H,3-4,7-8,10,14H2,1-2H3
InChIKeyWEBWDCZJOLBRHI-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.16
Rot. Bonds8

About 4-(aminomethyl)-N-(3-ethoxypropyl)-3-methylbenzenesulfonamide

4-(aminomethyl)-N-(3-ethoxypropyl)-3-methylbenzenesulfonamide (PubChem CID 106919050) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 4-(aminomethyl)-N-(3-ethoxypropyl)-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-(3-ethoxypropyl)-3-methylbenzenesulfonamide
PubChem CID106919050
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name4-(aminomethyl)-N-(3-ethoxypropyl)-3-methylbenzenesulfonamide
SMILESCCOCCCNS(=O)(=O)c1ccc(CN)c(C)c1
InChIInChI=1S/C13H22N2O3S/c1-3-18-8-4-7-15-19(16,17)13-6-5-12(10-14)11(2)9-13/h5-6,9,15H,3-4,7-8,10,14H2,1-2H3
InChIKeyWEBWDCZJOLBRHI-UHFFFAOYSA-N
XLogP1.16
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 ≤ 51.16
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

4-(aminomethyl)-N-(2-methoxyethyl)-3-methylbenzenesulfonamide
CID 106919075
3-(aminomethyl)-4-methyl-N-[3-(2-methylpropoxy)propyl]benzenesulfonamide
CID 106000024
3,4-diethoxy-N-(3-ethoxypropyl)benzenesulfonamide
CID 9173625
4-(aminomethyl)-N-(1-ethoxypropan-2-yl)-3-methylbenzenesulfonamide
CID 106919310
4-(aminomethyl)-N-(cyclohexylmethyl)-3-methylbenzenesulfonamide
CID 106919131
6-amino-N-(3-ethoxypropyl)pyridine-3-sulfonamide
CID 62144216
N-(3-methoxypropyl)-3,4-dimethylbenzenesulfonamide
CID 2095776
2-[[4-(aminomethyl)-3-methylphenyl]sulfonylamino]-N,N-dimethylacetamide
CID 106919128
3-amino-4-ethyl-N-(3-methoxypropyl)benzenesulfonamide
CID 43258870
N-(3-ethoxypropyl)-5-(2-methoxyethylsulfamoyl)-2-methylbenzamide
CID 43002878
5-amino-N-(3-ethoxypropyl)-2,3-dimethylbenzenesulfonamide
CID 28519081
3-(aminomethyl)-4-methyl-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 114141448

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-(3-ethoxypropyl)-3-methylbenzenesulfonamide?
The IUPAC name of 4-(aminomethyl)-N-(3-ethoxypropyl)-3-methylbenzenesulfonamide (CID 106919050) is 4-(aminomethyl)-N-(3-ethoxypropyl)-3-methylbenzenesulfonamide.
What is the SMILES notation for 4-(aminomethyl)-N-(3-ethoxypropyl)-3-methylbenzenesulfonamide?
The canonical SMILES for 4-(aminomethyl)-N-(3-ethoxypropyl)-3-methylbenzenesulfonamide is CCOCCCNS(=O)(=O)c1ccc(CN)c(C)c1.
What is the InChIKey of 4-(aminomethyl)-N-(3-ethoxypropyl)-3-methylbenzenesulfonamide?
The InChIKey is WEBWDCZJOLBRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-3-18-8-4-7-15-19(16,17)13-6-5-12(10-14)11(2)9-13/h5-6,9,15H,3-4,7-8,10,14H2,1-2H3.
What are the key properties of 4-(aminomethyl)-N-(3-ethoxypropyl)-3-methylbenzenesulfonamide?
4-(aminomethyl)-N-(3-ethoxypropyl)-3-methylbenzenesulfonamide has a molecular weight of 286.40 g/mol, XLogP of 1.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-(3-ethoxypropyl)-3-methylbenzenesulfonamide is sourced from PubChem (CID 106919050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).