3-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide

C13H22N2O2S2 — CID 106077992

IUPAC3-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide
SMILESCNCc1cccc(S(=O)(=O)NCCCCSC)c1
InChIInChI=1S/C13H22N2O2S2/c1-14-11-12-6-5-7-13(10-12)19(16,17)15-8-3-4-9-18-2/h5-7,10,14-15H,3-4,8-9,11H2,1-2H3
InChIKeyLXSYZZIZBLCCAL-UHFFFAOYSA-N
MW302.46 g/mol
LogP1.83
Rot. Bonds9

About 3-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide

3-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide (PubChem CID 106077992) has the molecular formula C13H22N2O2S2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 3-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide
PubChem CID106077992
Molecular FormulaC13H22N2O2S2
Molecular Weight302.46 g/mol
Exact Mass302.11
IUPAC Name3-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide
SMILESCNCc1cccc(S(=O)(=O)NCCCCSC)c1
InChIInChI=1S/C13H22N2O2S2/c1-14-11-12-6-5-7-13(10-12)19(16,17)15-8-3-4-9-18-2/h5-7,10,14-15H,3-4,8-9,11H2,1-2H3
InChIKeyLXSYZZIZBLCCAL-UHFFFAOYSA-N
XLogP1.83
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 51.83
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

3-(aminomethyl)-N-(5-methylsulfanylpentyl)benzenesulfonamide
CID 106093703
3-hydroxy-N-(5-methylsulfanylpentyl)benzenesulfonamide
CID 114128483
3-(methylaminomethyl)-N-(2-phenylethyl)benzenesulfonamide
CID 106060159
2-fluoro-4-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 106078152
2-fluoro-5-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 106077995
N-[2-(dimethylamino)ethyl]-3-(methylaminomethyl)benzenesulfonamide
CID 114138869
3-acetyl-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 115638737
N-(3-cyclopentylpropyl)-3-(methylaminomethyl)benzenesulfonamide
CID 106094503
1-[3-(methylaminomethyl)phenyl]-N-(2-methylsulfanylethyl)methanesulfonamide
CID 114141318
3-(methylaminomethyl)-N-(3-pyrazol-1-ylpropyl)benzenesulfonamide
CID 106077063
5-(methylaminomethyl)-N-(4-methylsulfanylbutyl)-1H-pyrrole-3-sulfonamide
CID 106078000
1-[4-(methylaminomethyl)phenyl]-N-(4-methylsulfanylbutyl)methanesulfonamide
CID 106078230

Frequently Asked Questions

What is the IUPAC name of 3-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide?
The IUPAC name of 3-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide (CID 106077992) is 3-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide.
What is the SMILES notation for 3-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide?
The canonical SMILES for 3-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide is CNCc1cccc(S(=O)(=O)NCCCCSC)c1.
What is the InChIKey of 3-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide?
The InChIKey is LXSYZZIZBLCCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S2/c1-14-11-12-6-5-7-13(10-12)19(16,17)15-8-3-4-9-18-2/h5-7,10,14-15H,3-4,8-9,11H2,1-2H3.
What are the key properties of 3-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide?
3-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide has a molecular weight of 302.46 g/mol, XLogP of 1.83, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide is sourced from PubChem (CID 106077992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).