N-(4-ethylsulfanylbutan-2-yl)-4-methyl-3-(methylaminomethyl)benzenesulfonamide

C15H26N2O2S2 — CID 106084672

IUPACN-(4-ethylsulfanylbutan-2-yl)-4-methyl-3-(methylaminomethyl)benzenesulfonamide
SMILESCCSCCC(C)NS(=O)(=O)c1ccc(C)c(CNC)c1
InChIInChI=1S/C15H26N2O2S2/c1-5-20-9-8-13(3)17-21(18,19)15-7-6-12(2)14(10-15)11-16-4/h6-7,10,13,16-17H,5,8-9,11H2,1-4H3
InChIKeyWHAYZYUCRCHUNN-UHFFFAOYSA-N
MW330.52 g/mol
LogP2.52
Rot. Bonds9

About N-(4-ethylsulfanylbutan-2-yl)-4-methyl-3-(methylaminomethyl)benzenesulfonamide

N-(4-ethylsulfanylbutan-2-yl)-4-methyl-3-(methylaminomethyl)benzenesulfonamide (PubChem CID 106084672) has the molecular formula C15H26N2O2S2 and a molecular weight of 330.52 g/mol. Its IUPAC name is N-(4-ethylsulfanylbutan-2-yl)-4-methyl-3-(methylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-ethylsulfanylbutan-2-yl)-4-methyl-3-(methylaminomethyl)benzenesulfonamide
PubChem CID106084672
Molecular FormulaC15H26N2O2S2
Molecular Weight330.52 g/mol
Exact Mass330.14
IUPAC NameN-(4-ethylsulfanylbutan-2-yl)-4-methyl-3-(methylaminomethyl)benzenesulfonamide
SMILESCCSCCC(C)NS(=O)(=O)c1ccc(C)c(CNC)c1
InChIInChI=1S/C15H26N2O2S2/c1-5-20-9-8-13(3)17-21(18,19)15-7-6-12(2)14(10-15)11-16-4/h6-7,10,13,16-17H,5,8-9,11H2,1-4H3
InChIKeyWHAYZYUCRCHUNN-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

N-(4-ethylsulfanylbutan-2-yl)-4-fluoro-3-(methylaminomethyl)benzenesulfonamide
CID 106084648
3-chloro-N-(4-ethylsulfanylbutan-2-yl)-4-(methylaminomethyl)benzenesulfonamide
CID 106084643
4-methyl-3-(methylaminomethyl)-N-pentan-3-ylbenzenesulfonamide
CID 106032169
N-(4-ethylsulfanylbutan-2-yl)-2-methyl-3-(methylaminomethyl)benzenesulfonamide
CID 106084684
4-chloro-N-(1-ethylsulfanylpropan-2-yl)-3-(methylaminomethyl)benzenesulfonamide
CID 106083225
4-bromo-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide
CID 115662743
4-cyano-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide
CID 115662739
4-methoxy-3-(methylaminomethyl)-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 106080152
3-cyano-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide
CID 115662747
3-(aminomethyl)-4-methyl-N-pentan-2-ylbenzenesulfonamide
CID 106046576
3-(hydroxymethyl)-4-methyl-N-pentan-2-ylbenzenesulfonamide
CID 114132275
4-(cyanomethyl)-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide
CID 115672028

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylsulfanylbutan-2-yl)-4-methyl-3-(methylaminomethyl)benzenesulfonamide?
The IUPAC name of N-(4-ethylsulfanylbutan-2-yl)-4-methyl-3-(methylaminomethyl)benzenesulfonamide (CID 106084672) is N-(4-ethylsulfanylbutan-2-yl)-4-methyl-3-(methylaminomethyl)benzenesulfonamide.
What is the SMILES notation for N-(4-ethylsulfanylbutan-2-yl)-4-methyl-3-(methylaminomethyl)benzenesulfonamide?
The canonical SMILES for N-(4-ethylsulfanylbutan-2-yl)-4-methyl-3-(methylaminomethyl)benzenesulfonamide is CCSCCC(C)NS(=O)(=O)c1ccc(C)c(CNC)c1.
What is the InChIKey of N-(4-ethylsulfanylbutan-2-yl)-4-methyl-3-(methylaminomethyl)benzenesulfonamide?
The InChIKey is WHAYZYUCRCHUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2S2/c1-5-20-9-8-13(3)17-21(18,19)15-7-6-12(2)14(10-15)11-16-4/h6-7,10,13,16-17H,5,8-9,11H2,1-4H3.
What are the key properties of N-(4-ethylsulfanylbutan-2-yl)-4-methyl-3-(methylaminomethyl)benzenesulfonamide?
N-(4-ethylsulfanylbutan-2-yl)-4-methyl-3-(methylaminomethyl)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 N-(4-ethylsulfanylbutan-2-yl)-4-methyl-3-(methylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 106084672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).