4-(aminomethyl)-2-methoxy-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide

C12H20N2O3S2 — CID 106079744

IUPAC4-(aminomethyl)-2-methoxy-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
SMILESCOc1cc(CN)ccc1S(=O)(=O)NC(C)CSC
InChIInChI=1S/C12H20N2O3S2/c1-9(8-18-3)14-19(15,16)12-5-4-10(7-13)6-11(12)17-2/h4-6,9,14H,7-8,13H2,1-3H3
InChIKeyGBRLAFMOXHNSQY-UHFFFAOYSA-N
MW304.44 g/mol
LogP1.18
Rot. Bonds7

About 4-(aminomethyl)-2-methoxy-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide

4-(aminomethyl)-2-methoxy-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide (PubChem CID 106079744) has the molecular formula C12H20N2O3S2 and a molecular weight of 304.44 g/mol. Its IUPAC name is 4-(aminomethyl)-2-methoxy-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(aminomethyl)-2-methoxy-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
PubChem CID106079744
Molecular FormulaC12H20N2O3S2
Molecular Weight304.44 g/mol
Exact Mass304.09
IUPAC Name4-(aminomethyl)-2-methoxy-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
SMILESCOc1cc(CN)ccc1S(=O)(=O)NC(C)CSC
InChIInChI=1S/C12H20N2O3S2/c1-9(8-18-3)14-19(15,16)12-5-4-10(7-13)6-11(12)17-2/h4-6,9,14H,7-8,13H2,1-3H3
InChIKeyGBRLAFMOXHNSQY-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

4-(aminomethyl)-2-methoxy-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 106083935
4-(aminomethyl)-2-methoxy-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 106053827
4-(aminomethyl)-N-[4-(dimethylamino)butan-2-yl]-2-methoxybenzenesulfonamide
CID 106054924
4-(aminomethyl)-N-hexan-3-yl-2-methoxybenzenesulfonamide
CID 106055431
2-methoxy-5-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 106079747
4-(aminomethyl)-2-methoxy-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
CID 106055671
N-(1-ethylsulfanylpropan-2-yl)-2-methoxy-4-(methylaminomethyl)benzenesulfonamide
CID 106083434
5-(aminomethyl)-2,3-difluoro-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 106079695
4-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-2-fluorobenzenesulfonamide
CID 106083339
4-(aminomethyl)-2-methoxy-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 106031507
4-(chloromethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide
CID 102704211
4-(ethylaminomethyl)-2-methoxy-N-pentan-2-ylbenzenesulfonamide
CID 106046618

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-methoxy-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
The IUPAC name of 4-(aminomethyl)-2-methoxy-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide (CID 106079744) is 4-(aminomethyl)-2-methoxy-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-(aminomethyl)-2-methoxy-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-(aminomethyl)-2-methoxy-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide is COc1cc(CN)ccc1S(=O)(=O)NC(C)CSC.
What is the InChIKey of 4-(aminomethyl)-2-methoxy-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
The InChIKey is GBRLAFMOXHNSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S2/c1-9(8-18-3)14-19(15,16)12-5-4-10(7-13)6-11(12)17-2/h4-6,9,14H,7-8,13H2,1-3H3.
What are the key properties of 4-(aminomethyl)-2-methoxy-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
4-(aminomethyl)-2-methoxy-N-(1-methylsulfanylpropan-2-yl)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 4-(aminomethyl)-2-methoxy-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 106079744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).