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

C13H22N2O3S2 — CID 106083935

IUPAC4-(aminomethyl)-2-methoxy-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
SMILESCCC(CSC)NS(=O)(=O)c1ccc(CN)cc1OC
InChIInChI=1S/C13H22N2O3S2/c1-4-11(9-19-3)15-20(16,17)13-6-5-10(8-14)7-12(13)18-2/h5-7,11,15H,4,8-9,14H2,1-3H3
InChIKeyNZIQHMCAGBQKHV-UHFFFAOYSA-N
MW318.46 g/mol
LogP1.57
Rot. Bonds8

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

4-(aminomethyl)-2-methoxy-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide (PubChem CID 106083935) has the molecular formula C13H22N2O3S2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 4-(aminomethyl)-2-methoxy-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(aminomethyl)-2-methoxy-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
PubChem CID106083935
Molecular FormulaC13H22N2O3S2
Molecular Weight318.46 g/mol
Exact Mass318.11
IUPAC Name4-(aminomethyl)-2-methoxy-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
SMILESCCC(CSC)NS(=O)(=O)c1ccc(CN)cc1OC
InChIInChI=1S/C13H22N2O3S2/c1-4-11(9-19-3)15-20(16,17)13-6-5-10(8-14)7-12(13)18-2/h5-7,11,15H,4,8-9,14H2,1-3H3
InChIKeyNZIQHMCAGBQKHV-UHFFFAOYSA-N
XLogP1.57
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(aminomethyl)-N-hexan-3-yl-2-methoxybenzenesulfonamide
CID 106055431
4-(aminomethyl)-2-methoxy-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 106079744
4-(aminomethyl)-2-methoxy-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 106053827
4-amino-2-methoxy-N-pentan-3-ylbenzenesulfonamide
CID 43257004
5-(aminomethyl)-2,3-difluoro-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 106083895
4-(aminomethyl)-N-[4-(dimethylamino)butan-2-yl]-2-methoxybenzenesulfonamide
CID 106054924
4-(aminomethyl)-2-methoxy-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 106031507
2-fluoro-4-(methylaminomethyl)-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 106083931
4-amino-N-[(2R)-1-hydroxybutan-2-yl]-2-methoxybenzenesulfonamide
CID 93081166
4-amino-N-[(2S)-1-hydroxybutan-2-yl]-2-methoxybenzenesulfonamide
CID 93081165
1-[4-(aminomethyl)phenyl]-N-(1-methylsulfanylbutan-2-yl)methanesulfonamide
CID 106083889
5-amino-4-bromo-2-methoxy-N-pentan-3-ylbenzenesulfonamide
CID 81414481

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-methoxy-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 4-(aminomethyl)-2-methoxy-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide (CID 106083935) is 4-(aminomethyl)-2-methoxy-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-(aminomethyl)-2-methoxy-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-(aminomethyl)-2-methoxy-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide is CCC(CSC)NS(=O)(=O)c1ccc(CN)cc1OC.
What is the InChIKey of 4-(aminomethyl)-2-methoxy-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide?
The InChIKey is NZIQHMCAGBQKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S2/c1-4-11(9-19-3)15-20(16,17)13-6-5-10(8-14)7-12(13)18-2/h5-7,11,15H,4,8-9,14H2,1-3H3.
What are the key properties of 4-(aminomethyl)-2-methoxy-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide?
4-(aminomethyl)-2-methoxy-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide has a molecular weight of 318.46 g/mol, XLogP of 1.57, 8 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-methylsulfanylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 106083935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).