3-(aminomethyl)-4,5-dimethoxy-N-(2-methylsulfanylpropyl)benzenesulfonamide

C13H22N2O4S2 — CID 106077681

IUPAC3-(aminomethyl)-4,5-dimethoxy-N-(2-methylsulfanylpropyl)benzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NCC(C)SC)cc(CN)c1OC
InChIInChI=1S/C13H22N2O4S2/c1-9(20-4)8-15-21(16,17)11-5-10(7-14)13(19-3)12(6-11)18-2/h5-6,9,15H,7-8,14H2,1-4H3
InChIKeyJHJRIMABPOAMKK-UHFFFAOYSA-N
MW334.46 g/mol
LogP1.19
Rot. Bonds8

About 3-(aminomethyl)-4,5-dimethoxy-N-(2-methylsulfanylpropyl)benzenesulfonamide

3-(aminomethyl)-4,5-dimethoxy-N-(2-methylsulfanylpropyl)benzenesulfonamide (PubChem CID 106077681) has the molecular formula C13H22N2O4S2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 3-(aminomethyl)-4,5-dimethoxy-N-(2-methylsulfanylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4,5-dimethoxy-N-(2-methylsulfanylpropyl)benzenesulfonamide
PubChem CID106077681
Molecular FormulaC13H22N2O4S2
Molecular Weight334.46 g/mol
Exact Mass334.10
IUPAC Name3-(aminomethyl)-4,5-dimethoxy-N-(2-methylsulfanylpropyl)benzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NCC(C)SC)cc(CN)c1OC
InChIInChI=1S/C13H22N2O4S2/c1-9(20-4)8-15-21(16,17)11-5-10(7-14)13(19-3)12(6-11)18-2/h5-6,9,15H,7-8,14H2,1-4H3
InChIKeyJHJRIMABPOAMKK-UHFFFAOYSA-N
XLogP1.19
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(aminomethyl)-4-methoxy-N-(2-methylsulfanylpropyl)benzenesulfonamide
CID 106077662
4-amino-3-methoxy-N-(2-methylsulfanylpropyl)benzenesulfonamide
CID 113466249
5-(aminomethyl)-2,4-dichloro-N-(2-methylsulfanylpropyl)benzenesulfonamide
CID 106077788
3-(aminomethyl)-4-methoxy-N-(3-methoxy-2-methylpropyl)benzenesulfonamide
CID 106050652
methyl 2-[4-(2-methylsulfanylpropylsulfamoyl)phenyl]acetate
CID 115756345
2-amino-4-methoxy-N-(2-methylsulfanylpropyl)benzenesulfonamide
CID 113466241
3-(aminomethyl)-4-methoxy-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077413
4-methyl-N-(2-methylsulfanylpropyl)-3-(propylaminomethyl)benzenesulfonamide
CID 106077660
3-(ethylaminomethyl)-4-fluoro-N-(2-methylsulfanylpropyl)benzenesulfonamide
CID 106077953
3-(aminomethyl)-N-(3,3-dimethylbutan-2-yl)-4-methoxybenzenesulfonamide
CID 106079027
3-(aminomethyl)-4-chloro-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 106064905
N-(2-methylsulfanylpropyl)-3-propanoylbenzenesulfonamide
CID 115756365

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4,5-dimethoxy-N-(2-methylsulfanylpropyl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4,5-dimethoxy-N-(2-methylsulfanylpropyl)benzenesulfonamide (CID 106077681) is 3-(aminomethyl)-4,5-dimethoxy-N-(2-methylsulfanylpropyl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4,5-dimethoxy-N-(2-methylsulfanylpropyl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4,5-dimethoxy-N-(2-methylsulfanylpropyl)benzenesulfonamide is COc1cc(S(=O)(=O)NCC(C)SC)cc(CN)c1OC.
What is the InChIKey of 3-(aminomethyl)-4,5-dimethoxy-N-(2-methylsulfanylpropyl)benzenesulfonamide?
The InChIKey is JHJRIMABPOAMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S2/c1-9(20-4)8-15-21(16,17)11-5-10(7-14)13(19-3)12(6-11)18-2/h5-6,9,15H,7-8,14H2,1-4H3.
What are the key properties of 3-(aminomethyl)-4,5-dimethoxy-N-(2-methylsulfanylpropyl)benzenesulfonamide?
3-(aminomethyl)-4,5-dimethoxy-N-(2-methylsulfanylpropyl)benzenesulfonamide has a molecular weight of 334.46 g/mol, XLogP of 1.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4,5-dimethoxy-N-(2-methylsulfanylpropyl)benzenesulfonamide is sourced from PubChem (CID 106077681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).