5-(aminomethyl)-N-(2-methoxypropyl)-2,3-dimethylbenzenesulfonamide

C13H22N2O3S — CID 102701453

IUPAC5-(aminomethyl)-N-(2-methoxypropyl)-2,3-dimethylbenzenesulfonamide
SMILESCOC(C)CNS(=O)(=O)c1cc(CN)cc(C)c1C
InChIInChI=1S/C13H22N2O3S/c1-9-5-12(7-14)6-13(11(9)3)19(16,17)15-8-10(2)18-4/h5-6,10,15H,7-8,14H2,1-4H3
InChIKeyPUBLKCALDGIJHN-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.08
Rot. Bonds6

About 5-(aminomethyl)-N-(2-methoxypropyl)-2,3-dimethylbenzenesulfonamide

5-(aminomethyl)-N-(2-methoxypropyl)-2,3-dimethylbenzenesulfonamide (PubChem CID 102701453) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 5-(aminomethyl)-N-(2-methoxypropyl)-2,3-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-N-(2-methoxypropyl)-2,3-dimethylbenzenesulfonamide
PubChem CID102701453
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name5-(aminomethyl)-N-(2-methoxypropyl)-2,3-dimethylbenzenesulfonamide
SMILESCOC(C)CNS(=O)(=O)c1cc(CN)cc(C)c1C
InChIInChI=1S/C13H22N2O3S/c1-9-5-12(7-14)6-13(11(9)3)19(16,17)15-8-10(2)18-4/h5-6,10,15H,7-8,14H2,1-4H3
InChIKeyPUBLKCALDGIJHN-UHFFFAOYSA-N
XLogP1.08
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5-(hydroxymethyl)-N-(2-methoxypropyl)-2-methylbenzenesulfonamide
CID 102701305
3-bromo-5-(chloromethyl)-N-(2-methoxypropyl)-2-methylbenzenesulfonamide
CID 102701357
3-amino-5-chloro-N-(2-methoxypropyl)-2-methylbenzenesulfonamide
CID 102694349
5-amino-2-methoxy-N-(2-methoxypropyl)-4-methylbenzenesulfonamide
CID 102694373
5-bromo-N-(2-methoxypropyl)-2-methylbenzenesulfonamide
CID 102697631
5-(aminomethyl)-3-fluoro-2-methyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 106064732
5-(aminomethyl)-2,3-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 106018285
5-(aminomethyl)-2,3-dimethyl-N-(3-methylpentan-3-yl)benzenesulfonamide
CID 106331812
5-amino-N-(2-hydroxypropyl)-2,3-dimethylbenzenesulfonamide
CID 43498713
2-methoxy-N-(2-methoxypropyl)-5-methylbenzenesulfonamide
CID 102697579
2-bromo-N-(2-methoxypropyl)-4-methylbenzenesulfonamide
CID 102697677
5-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-2,3-dimethylbenzenesulfonamide
CID 106083355

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-N-(2-methoxypropyl)-2,3-dimethylbenzenesulfonamide?
The IUPAC name of 5-(aminomethyl)-N-(2-methoxypropyl)-2,3-dimethylbenzenesulfonamide (CID 102701453) is 5-(aminomethyl)-N-(2-methoxypropyl)-2,3-dimethylbenzenesulfonamide.
What is the SMILES notation for 5-(aminomethyl)-N-(2-methoxypropyl)-2,3-dimethylbenzenesulfonamide?
The canonical SMILES for 5-(aminomethyl)-N-(2-methoxypropyl)-2,3-dimethylbenzenesulfonamide is COC(C)CNS(=O)(=O)c1cc(CN)cc(C)c1C.
What is the InChIKey of 5-(aminomethyl)-N-(2-methoxypropyl)-2,3-dimethylbenzenesulfonamide?
The InChIKey is PUBLKCALDGIJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-9-5-12(7-14)6-13(11(9)3)19(16,17)15-8-10(2)18-4/h5-6,10,15H,7-8,14H2,1-4H3.
What are the key properties of 5-(aminomethyl)-N-(2-methoxypropyl)-2,3-dimethylbenzenesulfonamide?
5-(aminomethyl)-N-(2-methoxypropyl)-2,3-dimethylbenzenesulfonamide has a molecular weight of 286.40 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-N-(2-methoxypropyl)-2,3-dimethylbenzenesulfonamide is sourced from PubChem (CID 102701453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).