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

C12H20N2O3S2 — CID 106077662

IUPAC3-(aminomethyl)-4-methoxy-N-(2-methylsulfanylpropyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC(C)SC)cc1CN
InChIInChI=1S/C12H20N2O3S2/c1-9(18-3)8-14-19(15,16)11-4-5-12(17-2)10(6-11)7-13/h4-6,9,14H,7-8,13H2,1-3H3
InChIKeyAMEPTLLJXKMLQR-UHFFFAOYSA-N
MW304.44 g/mol
LogP1.18
Rot. Bonds7

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

3-(aminomethyl)-4-methoxy-N-(2-methylsulfanylpropyl)benzenesulfonamide (PubChem CID 106077662) has the molecular formula C12H20N2O3S2 and a molecular weight of 304.44 g/mol. Its IUPAC name is 3-(aminomethyl)-4-methoxy-N-(2-methylsulfanylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-methoxy-N-(2-methylsulfanylpropyl)benzenesulfonamide
PubChem CID106077662
Molecular FormulaC12H20N2O3S2
Molecular Weight304.44 g/mol
Exact Mass304.09
IUPAC Name3-(aminomethyl)-4-methoxy-N-(2-methylsulfanylpropyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC(C)SC)cc1CN
InChIInChI=1S/C12H20N2O3S2/c1-9(18-3)8-14-19(15,16)11-4-5-12(17-2)10(6-11)7-13/h4-6,9,14H,7-8,13H2,1-3H3
InChIKeyAMEPTLLJXKMLQR-UHFFFAOYSA-N
XLogP1.18
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(aminomethyl)-4,5-dimethoxy-N-(2-methylsulfanylpropyl)benzenesulfonamide
CID 106077681
3-(aminomethyl)-4-methoxy-N-(3-methoxy-2-methylpropyl)benzenesulfonamide
CID 106050652
4-amino-3-methoxy-N-(2-methylsulfanylpropyl)benzenesulfonamide
CID 113466249
3-(aminomethyl)-4-methoxy-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077413
3-(aminomethyl)-N-(3,3-dimethylbutan-2-yl)-4-methoxybenzenesulfonamide
CID 106079027
3-(aminomethyl)-N-(3,3-dimethylbutyl)-4-methoxybenzenesulfonamide
CID 106085442
3-(aminomethyl)-N-[3-(dimethylamino)propyl]-4-methoxybenzenesulfonamide
CID 28718145
4-methyl-N-(2-methylsulfanylpropyl)-3-(propylaminomethyl)benzenesulfonamide
CID 106077660
3-(aminomethyl)-N-(2-ethoxy-2-methylpropyl)-4-methoxybenzenesulfonamide
CID 106086687
4-methoxy-N-(2-methoxypropyl)-3-(methylaminomethyl)benzenesulfonamide
CID 102701447
methyl 2-[4-(2-methylsulfanylpropylsulfamoyl)phenyl]acetate
CID 115756345
3-(aminomethyl)-4-methoxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115988543

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-methoxy-N-(2-methylsulfanylpropyl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-methoxy-N-(2-methylsulfanylpropyl)benzenesulfonamide (CID 106077662) is 3-(aminomethyl)-4-methoxy-N-(2-methylsulfanylpropyl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-methoxy-N-(2-methylsulfanylpropyl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-methoxy-N-(2-methylsulfanylpropyl)benzenesulfonamide is COc1ccc(S(=O)(=O)NCC(C)SC)cc1CN.
What is the InChIKey of 3-(aminomethyl)-4-methoxy-N-(2-methylsulfanylpropyl)benzenesulfonamide?
The InChIKey is AMEPTLLJXKMLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S2/c1-9(18-3)8-14-19(15,16)11-4-5-12(17-2)10(6-11)7-13/h4-6,9,14H,7-8,13H2,1-3H3.
What are the key properties of 3-(aminomethyl)-4-methoxy-N-(2-methylsulfanylpropyl)benzenesulfonamide?
3-(aminomethyl)-4-methoxy-N-(2-methylsulfanylpropyl)benzenesulfonamide has a molecular weight of 304.44 g/mol, XLogP of 1.18, 7 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-(2-methylsulfanylpropyl)benzenesulfonamide is sourced from PubChem (CID 106077662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).