3-(aminomethyl)-N-(3,3-dimethylbutyl)-4-methoxybenzenesulfonamide

C14H24N2O3S — CID 106085442

IUPAC3-(aminomethyl)-N-(3,3-dimethylbutyl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCC(C)(C)C)cc1CN
InChIInChI=1S/C14H24N2O3S/c1-14(2,3)7-8-16-20(17,18)12-5-6-13(19-4)11(9-12)10-15/h5-6,9,16H,7-8,10,15H2,1-4H3
InChIKeyMTXKJZVBSXEENU-UHFFFAOYSA-N
MW300.42 g/mol
LogP1.87
Rot. Bonds6

About 3-(aminomethyl)-N-(3,3-dimethylbutyl)-4-methoxybenzenesulfonamide

3-(aminomethyl)-N-(3,3-dimethylbutyl)-4-methoxybenzenesulfonamide (PubChem CID 106085442) has the molecular formula C14H24N2O3S and a molecular weight of 300.42 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(3,3-dimethylbutyl)-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-(3,3-dimethylbutyl)-4-methoxybenzenesulfonamide
PubChem CID106085442
Molecular FormulaC14H24N2O3S
Molecular Weight300.42 g/mol
Exact Mass300.15
IUPAC Name3-(aminomethyl)-N-(3,3-dimethylbutyl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCC(C)(C)C)cc1CN
InChIInChI=1S/C14H24N2O3S/c1-14(2,3)7-8-16-20(17,18)12-5-6-13(19-4)11(9-12)10-15/h5-6,9,16H,7-8,10,15H2,1-4H3
InChIKeyMTXKJZVBSXEENU-UHFFFAOYSA-N
XLogP1.87
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(aminomethyl)-N-[3-(dimethylamino)propyl]-4-methoxybenzenesulfonamide
CID 28718145
3-(aminomethyl)-4-methoxy-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077413
3-(aminomethyl)-N-(2-ethoxy-2-methylpropyl)-4-methoxybenzenesulfonamide
CID 106086687
3-(aminomethyl)-N-(3,3-dimethylbutan-2-yl)-4-methoxybenzenesulfonamide
CID 106079027
3-(aminomethyl)-4-methoxy-N-(3-methoxy-2-methylpropyl)benzenesulfonamide
CID 106050652
3-(aminomethyl)-4-methoxy-N-(2-methylsulfanylpropyl)benzenesulfonamide
CID 106077662
3-(aminomethyl)-4-methoxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106067944
3-(aminomethyl)-4-methoxy-N-[(3-methylcyclopentyl)methyl]benzenesulfonamide
CID 106089862
3-(aminomethyl)-4-methoxy-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 106015927
3-(aminomethyl)-4-methoxy-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide
CID 106410794
3-(aminomethyl)-N-(2-bromophenyl)-4-methoxybenzenesulfonamide
CID 106061150
3-(aminomethyl)-N-(2-fluorophenyl)-4-methoxybenzenesulfonamide
CID 28718355

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(3,3-dimethylbutyl)-4-methoxybenzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-N-(3,3-dimethylbutyl)-4-methoxybenzenesulfonamide (CID 106085442) is 3-(aminomethyl)-N-(3,3-dimethylbutyl)-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-N-(3,3-dimethylbutyl)-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-N-(3,3-dimethylbutyl)-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCCC(C)(C)C)cc1CN.
What is the InChIKey of 3-(aminomethyl)-N-(3,3-dimethylbutyl)-4-methoxybenzenesulfonamide?
The InChIKey is MTXKJZVBSXEENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3S/c1-14(2,3)7-8-16-20(17,18)12-5-6-13(19-4)11(9-12)10-15/h5-6,9,16H,7-8,10,15H2,1-4H3.
What are the key properties of 3-(aminomethyl)-N-(3,3-dimethylbutyl)-4-methoxybenzenesulfonamide?
3-(aminomethyl)-N-(3,3-dimethylbutyl)-4-methoxybenzenesulfonamide has a molecular weight of 300.42 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-(3,3-dimethylbutyl)-4-methoxybenzenesulfonamide is sourced from PubChem (CID 106085442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).