3-(aminomethyl)-4-methoxy-N-(2-propan-2-yloxyethyl)benzenesulfonamide

C13H22N2O4S — CID 106077413

IUPAC3-(aminomethyl)-4-methoxy-N-(2-propan-2-yloxyethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCOC(C)C)cc1CN
InChIInChI=1S/C13H22N2O4S/c1-10(2)19-7-6-15-20(16,17)12-4-5-13(18-3)11(8-12)9-14/h4-5,8,10,15H,6-7,9,14H2,1-3H3
InChIKeyPLIBPOVLSGGOBI-UHFFFAOYSA-N
MW302.40 g/mol
LogP0.86
Rot. Bonds8

About 3-(aminomethyl)-4-methoxy-N-(2-propan-2-yloxyethyl)benzenesulfonamide

3-(aminomethyl)-4-methoxy-N-(2-propan-2-yloxyethyl)benzenesulfonamide (PubChem CID 106077413) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is 3-(aminomethyl)-4-methoxy-N-(2-propan-2-yloxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-methoxy-N-(2-propan-2-yloxyethyl)benzenesulfonamide
PubChem CID106077413
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Name3-(aminomethyl)-4-methoxy-N-(2-propan-2-yloxyethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCOC(C)C)cc1CN
InChIInChI=1S/C13H22N2O4S/c1-10(2)19-7-6-15-20(16,17)12-4-5-13(18-3)11(8-12)9-14/h4-5,8,10,15H,6-7,9,14H2,1-3H3
InChIKeyPLIBPOVLSGGOBI-UHFFFAOYSA-N
XLogP0.86
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(aminomethyl)-4-methoxy-N-(2-propan-2-yloxyethyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(aminomethyl)-4-methoxy-N-(3-methoxy-2-methylpropyl)benzenesulfonamide
CID 106050652
3-(aminomethyl)-N-(3,3-dimethylbutyl)-4-methoxybenzenesulfonamide
CID 106085442
3-(aminomethyl)-N-[3-(dimethylamino)propyl]-4-methoxybenzenesulfonamide
CID 28718145
3-(aminomethyl)-4-methoxy-N-(2-methylsulfanylpropyl)benzenesulfonamide
CID 106077662
4-(aminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 104759938
3-(aminomethyl)-4-chloro-N-(4-propan-2-yloxybutyl)benzenesulfonamide
CID 106094494
3-(aminomethyl)-4-methoxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106067944
3-(aminomethyl)-N-(3,3-dimethylbutan-2-yl)-4-methoxybenzenesulfonamide
CID 106079027
4-amino-3-methoxy-N-(4-propan-2-yloxybutyl)benzenesulfonamide
CID 106006616
4-amino-2-methoxy-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 104758400
3-(aminomethyl)-4-methoxy-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 106015927
N-(2-propan-2-yloxyethyl)-1,3-benzodioxole-5-sulfonamide
CID 110602847

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-methoxy-N-(2-propan-2-yloxyethyl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-methoxy-N-(2-propan-2-yloxyethyl)benzenesulfonamide (CID 106077413) is 3-(aminomethyl)-4-methoxy-N-(2-propan-2-yloxyethyl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-methoxy-N-(2-propan-2-yloxyethyl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-methoxy-N-(2-propan-2-yloxyethyl)benzenesulfonamide is COc1ccc(S(=O)(=O)NCCOC(C)C)cc1CN.
What is the InChIKey of 3-(aminomethyl)-4-methoxy-N-(2-propan-2-yloxyethyl)benzenesulfonamide?
The InChIKey is PLIBPOVLSGGOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-10(2)19-7-6-15-20(16,17)12-4-5-13(18-3)11(8-12)9-14/h4-5,8,10,15H,6-7,9,14H2,1-3H3.
What are the key properties of 3-(aminomethyl)-4-methoxy-N-(2-propan-2-yloxyethyl)benzenesulfonamide?
3-(aminomethyl)-4-methoxy-N-(2-propan-2-yloxyethyl)benzenesulfonamide has a molecular weight of 302.40 g/mol, XLogP of 0.86, 8 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-propan-2-yloxyethyl)benzenesulfonamide is sourced from PubChem (CID 106077413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).