3-(aminomethyl)-4-methoxy-N-(3-methoxy-2-methylpropyl)benzenesulfonamide

C13H22N2O4S — CID 106050652

IUPAC3-(aminomethyl)-4-methoxy-N-(3-methoxy-2-methylpropyl)benzenesulfonamide
SMILESCOCC(C)CNS(=O)(=O)c1ccc(OC)c(CN)c1
InChIInChI=1S/C13H22N2O4S/c1-10(9-18-2)8-15-20(16,17)12-4-5-13(19-3)11(6-12)7-14/h4-6,10,15H,7-9,14H2,1-3H3
InChIKeyGAWYNOIDDAPKSS-UHFFFAOYSA-N
MW302.40 g/mol
LogP0.71
Rot. Bonds8

About 3-(aminomethyl)-4-methoxy-N-(3-methoxy-2-methylpropyl)benzenesulfonamide

3-(aminomethyl)-4-methoxy-N-(3-methoxy-2-methylpropyl)benzenesulfonamide (PubChem CID 106050652) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is 3-(aminomethyl)-4-methoxy-N-(3-methoxy-2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-methoxy-N-(3-methoxy-2-methylpropyl)benzenesulfonamide
PubChem CID106050652
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Name3-(aminomethyl)-4-methoxy-N-(3-methoxy-2-methylpropyl)benzenesulfonamide
SMILESCOCC(C)CNS(=O)(=O)c1ccc(OC)c(CN)c1
InChIInChI=1S/C13H22N2O4S/c1-10(9-18-2)8-15-20(16,17)12-4-5-13(19-3)11(6-12)7-14/h4-6,10,15H,7-9,14H2,1-3H3
InChIKeyGAWYNOIDDAPKSS-UHFFFAOYSA-N
XLogP0.71
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(aminomethyl)-4-methoxy-N-(2-methylsulfanylpropyl)benzenesulfonamide
CID 106077662
3-(aminomethyl)-4-methoxy-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077413
3-(aminomethyl)-N-(3,3-dimethylbutyl)-4-methoxybenzenesulfonamide
CID 106085442
3-(aminomethyl)-N-(3,3-dimethylbutan-2-yl)-4-methoxybenzenesulfonamide
CID 106079027
4-fluoro-N-(3-methoxy-2-methylpropyl)-3-(methylaminomethyl)benzenesulfonamide
CID 106050778
3-(aminomethyl)-N-[3-(dimethylamino)propyl]-4-methoxybenzenesulfonamide
CID 28718145
3,4-dimethoxy-N-[2-methyl-3-(methylamino)propyl]benzenesulfonamide
CID 115302868
4-(3-aminopropyl)-N-(3-methoxy-2-methylpropyl)benzenesulfonamide
CID 106050722
5-bromo-2-methoxy-N-(3-methoxy-2-methylpropyl)benzenesulfonamide
CID 47429872
3-(aminomethyl)-N-(2-ethoxy-2-methylpropyl)-4-methoxybenzenesulfonamide
CID 106086687
4-methoxy-N-(2-methoxypropyl)-3-(methylaminomethyl)benzenesulfonamide
CID 102701447
N-(3-hydroxy-2-methylpropyl)-4-methoxy-3-methylbenzenesulfonamide
CID 65034163

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-methoxy-N-(3-methoxy-2-methylpropyl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-methoxy-N-(3-methoxy-2-methylpropyl)benzenesulfonamide (CID 106050652) is 3-(aminomethyl)-4-methoxy-N-(3-methoxy-2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-methoxy-N-(3-methoxy-2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-methoxy-N-(3-methoxy-2-methylpropyl)benzenesulfonamide is COCC(C)CNS(=O)(=O)c1ccc(OC)c(CN)c1.
What is the InChIKey of 3-(aminomethyl)-4-methoxy-N-(3-methoxy-2-methylpropyl)benzenesulfonamide?
The InChIKey is GAWYNOIDDAPKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-10(9-18-2)8-15-20(16,17)12-4-5-13(19-3)11(6-12)7-14/h4-6,10,15H,7-9,14H2,1-3H3.
What are the key properties of 3-(aminomethyl)-4-methoxy-N-(3-methoxy-2-methylpropyl)benzenesulfonamide?
3-(aminomethyl)-4-methoxy-N-(3-methoxy-2-methylpropyl)benzenesulfonamide has a molecular weight of 302.40 g/mol, XLogP of 0.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-methoxy-N-(3-methoxy-2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 106050652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).