2-methyl-N-(2-methylsulfanylpropyl)-5-(propylaminomethyl)benzenesulfonamide

C15H26N2O2S2 — CID 106077729

IUPAC2-methyl-N-(2-methylsulfanylpropyl)-5-(propylaminomethyl)benzenesulfonamide
SMILESCCCNCc1ccc(C)c(S(=O)(=O)NCC(C)SC)c1
InChIInChI=1S/C15H26N2O2S2/c1-5-8-16-11-14-7-6-12(2)15(9-14)21(18,19)17-10-13(3)20-4/h6-7,9,13,16-17H,5,8,10-11H2,1-4H3
InChIKeyQMKKNIYREPWFST-UHFFFAOYSA-N
MW330.52 g/mol
LogP2.52
Rot. Bonds9

About 2-methyl-N-(2-methylsulfanylpropyl)-5-(propylaminomethyl)benzenesulfonamide

2-methyl-N-(2-methylsulfanylpropyl)-5-(propylaminomethyl)benzenesulfonamide (PubChem CID 106077729) has the molecular formula C15H26N2O2S2 and a molecular weight of 330.52 g/mol. Its IUPAC name is 2-methyl-N-(2-methylsulfanylpropyl)-5-(propylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-N-(2-methylsulfanylpropyl)-5-(propylaminomethyl)benzenesulfonamide
PubChem CID106077729
Molecular FormulaC15H26N2O2S2
Molecular Weight330.52 g/mol
Exact Mass330.14
IUPAC Name2-methyl-N-(2-methylsulfanylpropyl)-5-(propylaminomethyl)benzenesulfonamide
SMILESCCCNCc1ccc(C)c(S(=O)(=O)NCC(C)SC)c1
InChIInChI=1S/C15H26N2O2S2/c1-5-8-16-11-14-7-6-12(2)15(9-14)21(18,19)17-10-13(3)20-4/h6-7,9,13,16-17H,5,8,10-11H2,1-4H3
InChIKeyQMKKNIYREPWFST-UHFFFAOYSA-N
XLogP2.52
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.52
LogP ≤ 52.52
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-methyl-N-(2-methylsulfanylpropyl)-3-(propylaminomethyl)benzenesulfonamide
CID 106077660
N-(2-methylsulfanylpropyl)-4-(propylaminomethyl)thiophene-2-sulfonamide
CID 106077840
2-bromo-N-(2,2-difluoroethyl)-4-(propylaminomethyl)benzenesulfonamide
CID 115409236
5-(ethylaminomethyl)-2-methyl-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 106078070
5-(aminomethyl)-2-methyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 106064853
5-(ethylaminomethyl)-2-methyl-N-(2-methylpentan-3-yl)benzenesulfonamide
CID 106018838
2-bromo-N-(1-methylsulfanylpropan-2-yl)-5-(propylaminomethyl)benzenesulfonamide
CID 106079818
2-chloro-N-(3-methylbutan-2-yl)-5-(propylaminomethyl)benzenesulfonamide
CID 106029837
2-bromo-4-(ethylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 106082274
N-(3-methylsulfanylbutyl)-5-(propylaminomethyl)pyridine-2-sulfonamide
CID 106082285
4-(ethylaminomethyl)-2-fluoro-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 106082337
2-bromo-3-methyl-N-propan-2-yl-5-(propylaminomethyl)benzenesulfonamide
CID 114364335

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-methylsulfanylpropyl)-5-(propylaminomethyl)benzenesulfonamide?
The IUPAC name of 2-methyl-N-(2-methylsulfanylpropyl)-5-(propylaminomethyl)benzenesulfonamide (CID 106077729) is 2-methyl-N-(2-methylsulfanylpropyl)-5-(propylaminomethyl)benzenesulfonamide.
What is the SMILES notation for 2-methyl-N-(2-methylsulfanylpropyl)-5-(propylaminomethyl)benzenesulfonamide?
The canonical SMILES for 2-methyl-N-(2-methylsulfanylpropyl)-5-(propylaminomethyl)benzenesulfonamide is CCCNCc1ccc(C)c(S(=O)(=O)NCC(C)SC)c1.
What is the InChIKey of 2-methyl-N-(2-methylsulfanylpropyl)-5-(propylaminomethyl)benzenesulfonamide?
The InChIKey is QMKKNIYREPWFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2S2/c1-5-8-16-11-14-7-6-12(2)15(9-14)21(18,19)17-10-13(3)20-4/h6-7,9,13,16-17H,5,8,10-11H2,1-4H3.
What are the key properties of 2-methyl-N-(2-methylsulfanylpropyl)-5-(propylaminomethyl)benzenesulfonamide?
2-methyl-N-(2-methylsulfanylpropyl)-5-(propylaminomethyl)benzenesulfonamide has a molecular weight of 330.52 g/mol, XLogP of 2.52, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-methylsulfanylpropyl)-5-(propylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 106077729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).