3-(aminomethyl)-4-methyl-N-[3-(2-methylpropoxy)propyl]benzenesulfonamide

C15H26N2O3S — CID 106000024

IUPAC3-(aminomethyl)-4-methyl-N-[3-(2-methylpropoxy)propyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCOCC(C)C)cc1CN
InChIInChI=1S/C15H26N2O3S/c1-12(2)11-20-8-4-7-17-21(18,19)15-6-5-13(3)14(9-15)10-16/h5-6,9,12,17H,4,7-8,10-11,16H2,1-3H3
InChIKeyMYFOSOHNAWSAJC-UHFFFAOYSA-N
MW314.45 g/mol
LogP1.79
Rot. Bonds9

About 3-(aminomethyl)-4-methyl-N-[3-(2-methylpropoxy)propyl]benzenesulfonamide

3-(aminomethyl)-4-methyl-N-[3-(2-methylpropoxy)propyl]benzenesulfonamide (PubChem CID 106000024) has the molecular formula C15H26N2O3S and a molecular weight of 314.45 g/mol. Its IUPAC name is 3-(aminomethyl)-4-methyl-N-[3-(2-methylpropoxy)propyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-methyl-N-[3-(2-methylpropoxy)propyl]benzenesulfonamide
PubChem CID106000024
Molecular FormulaC15H26N2O3S
Molecular Weight314.45 g/mol
Exact Mass314.17
IUPAC Name3-(aminomethyl)-4-methyl-N-[3-(2-methylpropoxy)propyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCOCC(C)C)cc1CN
InChIInChI=1S/C15H26N2O3S/c1-12(2)11-20-8-4-7-17-21(18,19)15-6-5-13(3)14(9-15)10-16/h5-6,9,12,17H,4,7-8,10-11,16H2,1-3H3
InChIKeyMYFOSOHNAWSAJC-UHFFFAOYSA-N
XLogP1.79
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 51.79
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-(aminomethyl)-N-(3-ethoxypropyl)-3-methylbenzenesulfonamide
CID 106919050
3-(aminomethyl)-4-methyl-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 114141448
3-(aminomethyl)-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
CID 106064650
N-[3-(2-methylpropoxy)propyl]-4-nitrobenzenesulfonamide
CID 26544689
2-chloro-N-[3-(2-methylpropoxy)propyl]pyridine-4-sulfonamide
CID 61247710
3-(aminomethyl)-N-(1-methoxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide
CID 106068777
3-(aminomethyl)-4-fluoro-N-(5-methylhexyl)benzenesulfonamide
CID 115325164
3-(aminomethyl)-4-chloro-N-(4-propan-2-yloxybutyl)benzenesulfonamide
CID 106094494
3-N-[2-(2-methylpropoxy)ethyl]benzene-1,3-disulfonamide
CID 115588283
4-(aminomethyl)-N-(2-methoxyethyl)-3-methylbenzenesulfonamide
CID 106919075
2,5-dimethyl-N-[3-(2-methylpropoxy)propyl]thiophene-3-sulfonamide
CID 38256658
3-(aminomethyl)-4-fluoro-N-(3-methylbutyl)benzenesulfonamide
CID 28716883

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-methyl-N-[3-(2-methylpropoxy)propyl]benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-methyl-N-[3-(2-methylpropoxy)propyl]benzenesulfonamide (CID 106000024) is 3-(aminomethyl)-4-methyl-N-[3-(2-methylpropoxy)propyl]benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-methyl-N-[3-(2-methylpropoxy)propyl]benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-methyl-N-[3-(2-methylpropoxy)propyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCCOCC(C)C)cc1CN.
What is the InChIKey of 3-(aminomethyl)-4-methyl-N-[3-(2-methylpropoxy)propyl]benzenesulfonamide?
The InChIKey is MYFOSOHNAWSAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3S/c1-12(2)11-20-8-4-7-17-21(18,19)15-6-5-13(3)14(9-15)10-16/h5-6,9,12,17H,4,7-8,10-11,16H2,1-3H3.
What are the key properties of 3-(aminomethyl)-4-methyl-N-[3-(2-methylpropoxy)propyl]benzenesulfonamide?
3-(aminomethyl)-4-methyl-N-[3-(2-methylpropoxy)propyl]benzenesulfonamide has a molecular weight of 314.45 g/mol, XLogP of 1.79, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-methyl-N-[3-(2-methylpropoxy)propyl]benzenesulfonamide is sourced from PubChem (CID 106000024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).