3-(aminomethyl)-N-[3-(dimethylamino)propyl]-4-methoxybenzenesulfonamide

C13H23N3O3S — CID 28718145

IUPAC3-(aminomethyl)-N-[3-(dimethylamino)propyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCN(C)C)cc1CN
InChIInChI=1S/C13H23N3O3S/c1-16(2)8-4-7-15-20(17,18)12-5-6-13(19-3)11(9-12)10-14/h5-6,9,15H,4,7-8,10,14H2,1-3H3
InChIKeyLUTJUEXKWVQNNY-UHFFFAOYSA-N
MW301.41 g/mol
LogP0.38
Rot. Bonds8

About 3-(aminomethyl)-N-[3-(dimethylamino)propyl]-4-methoxybenzenesulfonamide

3-(aminomethyl)-N-[3-(dimethylamino)propyl]-4-methoxybenzenesulfonamide (PubChem CID 28718145) has the molecular formula C13H23N3O3S and a molecular weight of 301.41 g/mol. Its IUPAC name is 3-(aminomethyl)-N-[3-(dimethylamino)propyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-[3-(dimethylamino)propyl]-4-methoxybenzenesulfonamide
PubChem CID28718145
Molecular FormulaC13H23N3O3S
Molecular Weight301.41 g/mol
Exact Mass301.15
IUPAC Name3-(aminomethyl)-N-[3-(dimethylamino)propyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCN(C)C)cc1CN
InChIInChI=1S/C13H23N3O3S/c1-16(2)8-4-7-15-20(17,18)12-5-6-13(19-3)11(9-12)10-14/h5-6,9,15H,4,7-8,10,14H2,1-3H3
InChIKeyLUTJUEXKWVQNNY-UHFFFAOYSA-N
XLogP0.38
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(aminomethyl)-N-(3,3-dimethylbutyl)-4-methoxybenzenesulfonamide
CID 106085442
3-(aminomethyl)-4-methoxy-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077413
4-amino-N-[4-(dimethylamino)butyl]-3-methoxybenzenesulfonamide
CID 81438619
3-(aminomethyl)-N-(2-ethoxy-2-methylpropyl)-4-methoxybenzenesulfonamide
CID 106086687
3-(aminomethyl)-4-methoxy-N-(2-methylsulfanylpropyl)benzenesulfonamide
CID 106077662
3-(aminomethyl)-4-methoxy-N-(3-methoxy-2-methylpropyl)benzenesulfonamide
CID 106050652
3-(aminomethyl)-4-methoxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106067944
3-(aminomethyl)-4-methoxy-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide
CID 106410794
3-amino-N-(6-hydroxyhexyl)-4-methoxybenzenesulfonamide
CID 107843502
methyl 5-[3-(dimethylamino)propylsulfamoyl]-2-hydroxybenzoate
CID 61061961
3-(aminomethyl)-4-methoxy-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 106015927
3-(aminomethyl)-4-methoxy-N-[(3-methylcyclopentyl)methyl]benzenesulfonamide
CID 106089862

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-[3-(dimethylamino)propyl]-4-methoxybenzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-N-[3-(dimethylamino)propyl]-4-methoxybenzenesulfonamide (CID 28718145) is 3-(aminomethyl)-N-[3-(dimethylamino)propyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-N-[3-(dimethylamino)propyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-N-[3-(dimethylamino)propyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCCCN(C)C)cc1CN.
What is the InChIKey of 3-(aminomethyl)-N-[3-(dimethylamino)propyl]-4-methoxybenzenesulfonamide?
The InChIKey is LUTJUEXKWVQNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3S/c1-16(2)8-4-7-15-20(17,18)12-5-6-13(19-3)11(9-12)10-14/h5-6,9,15H,4,7-8,10,14H2,1-3H3.
What are the key properties of 3-(aminomethyl)-N-[3-(dimethylamino)propyl]-4-methoxybenzenesulfonamide?
3-(aminomethyl)-N-[3-(dimethylamino)propyl]-4-methoxybenzenesulfonamide has a molecular weight of 301.41 g/mol, XLogP of 0.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-[3-(dimethylamino)propyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 28718145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).