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

C12H20N2O3S — CID 104759938

IUPAC4-(aminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide
SMILESCC(C)OCCNS(=O)(=O)c1ccc(CN)cc1
InChIInChI=1S/C12H20N2O3S/c1-10(2)17-8-7-14-18(15,16)12-5-3-11(9-13)4-6-12/h3-6,10,14H,7-9,13H2,1-2H3
InChIKeyWFXJLOVANNNKSC-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.85
Rot. Bonds7

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

4-(aminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide (PubChem CID 104759938) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 4-(aminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide
PubChem CID104759938
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name4-(aminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide
SMILESCC(C)OCCNS(=O)(=O)c1ccc(CN)cc1
InChIInChI=1S/C12H20N2O3S/c1-10(2)17-8-7-14-18(15,16)12-5-3-11(9-13)4-6-12/h3-6,10,14H,7-9,13H2,1-2H3
InChIKeyWFXJLOVANNNKSC-UHFFFAOYSA-N
XLogP0.85
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 110418282
5-(aminomethyl)-2-bromo-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077537
4-(2-propan-2-yloxyethylsulfamoyl)benzoic acid
CID 113449953
3-(aminomethyl)-4-methoxy-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077413
3-(2-propan-2-yloxyethylsulfamoyl)benzenesulfonyl chloride
CID 104761565
4-(aminomethyl)-N-(2-cyclopropylpropyl)benzenesulfonamide
CID 113475179
4-hydroxy-N-(4-propan-2-yloxybutyl)benzenesulfonamide
CID 106011750
4-bromo-3-fluoro-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 113431383
4-(aminomethyl)-N-(3-hydroxypropyl)benzenesulfonamide
CID 102537257
N-[2-[[4-(aminomethyl)phenyl]sulfonylamino]ethyl]acetamide
CID 43552821
ethyl 3-[[4-(aminomethyl)phenyl]sulfonylamino]propanoate
CID 69157083
2-methyl-4-(2-propan-2-yloxyethylsulfamoyl)benzenecarbothioamide
CID 106920339

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide?
The IUPAC name of 4-(aminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide (CID 104759938) is 4-(aminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide.
What is the SMILES notation for 4-(aminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide?
The canonical SMILES for 4-(aminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide is CC(C)OCCNS(=O)(=O)c1ccc(CN)cc1.
What is the InChIKey of 4-(aminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide?
The InChIKey is WFXJLOVANNNKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-10(2)17-8-7-14-18(15,16)12-5-3-11(9-13)4-6-12/h3-6,10,14H,7-9,13H2,1-2H3.
What are the key properties of 4-(aminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide?
4-(aminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide has a molecular weight of 272.37 g/mol, XLogP of 0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide is sourced from PubChem (CID 104759938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).