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

C15H26N2O2S2 — CID 106084684

IUPACN-(4-ethylsulfanylbutan-2-yl)-2-methyl-3-(methylaminomethyl)benzenesulfonamide
SMILESCCSCCC(C)NS(=O)(=O)c1cccc(CNC)c1C
InChIInChI=1S/C15H26N2O2S2/c1-5-20-10-9-12(2)17-21(18,19)15-8-6-7-14(11-16-4)13(15)3/h6-8,12,16-17H,5,9-11H2,1-4H3
InChIKeyBTPXLIWCQYVPFH-UHFFFAOYSA-N
MW330.52 g/mol
LogP2.52
Rot. Bonds9

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

N-(4-ethylsulfanylbutan-2-yl)-2-methyl-3-(methylaminomethyl)benzenesulfonamide (PubChem CID 106084684) has the molecular formula C15H26N2O2S2 and a molecular weight of 330.52 g/mol. Its IUPAC name is N-(4-ethylsulfanylbutan-2-yl)-2-methyl-3-(methylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-ethylsulfanylbutan-2-yl)-2-methyl-3-(methylaminomethyl)benzenesulfonamide
PubChem CID106084684
Molecular FormulaC15H26N2O2S2
Molecular Weight330.52 g/mol
Exact Mass330.14
IUPAC NameN-(4-ethylsulfanylbutan-2-yl)-2-methyl-3-(methylaminomethyl)benzenesulfonamide
SMILESCCSCCC(C)NS(=O)(=O)c1cccc(CNC)c1C
InChIInChI=1S/C15H26N2O2S2/c1-5-20-10-9-12(2)17-21(18,19)15-8-6-7-14(11-16-4)13(15)3/h6-8,12,16-17H,5,9-11H2,1-4H3
InChIKeyBTPXLIWCQYVPFH-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

2-methyl-3-(methylaminomethyl)-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 106030057
N-(4-ethylsulfanylbutan-2-yl)-4-methyl-3-(methylaminomethyl)benzenesulfonamide
CID 106084672
N-(4-ethylsulfanylbutan-2-yl)-4-fluoro-3-(methylaminomethyl)benzenesulfonamide
CID 106084648
N-(4-ethylsulfanylbutan-2-yl)-2-fluoro-5-(methylaminomethyl)benzenesulfonamide
CID 106084558
3-chloro-N-(4-ethylsulfanylbutan-2-yl)-4-(methylaminomethyl)benzenesulfonamide
CID 106084643
2-methyl-3-(methylaminomethyl)-N-(4-methylpentyl)benzenesulfonamide
CID 106017053
2-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 114142081
3-(aminomethyl)-5-chloro-N-(4-ethylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide
CID 106084701
2-(methylaminomethyl)-N-octan-2-ylbenzenesulfonamide
CID 106008883
3-amino-5-bromo-N-(4-ethylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide
CID 114380322
methyl 2-(4-ethylsulfanylbutan-2-ylsulfamoyl)benzoate
CID 103836477
N-(4-ethylsulfanylbutan-2-yl)-5-(methylaminomethyl)pyridine-2-sulfonamide
CID 106084685

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylsulfanylbutan-2-yl)-2-methyl-3-(methylaminomethyl)benzenesulfonamide?
The IUPAC name of N-(4-ethylsulfanylbutan-2-yl)-2-methyl-3-(methylaminomethyl)benzenesulfonamide (CID 106084684) is N-(4-ethylsulfanylbutan-2-yl)-2-methyl-3-(methylaminomethyl)benzenesulfonamide.
What is the SMILES notation for N-(4-ethylsulfanylbutan-2-yl)-2-methyl-3-(methylaminomethyl)benzenesulfonamide?
The canonical SMILES for N-(4-ethylsulfanylbutan-2-yl)-2-methyl-3-(methylaminomethyl)benzenesulfonamide is CCSCCC(C)NS(=O)(=O)c1cccc(CNC)c1C.
What is the InChIKey of N-(4-ethylsulfanylbutan-2-yl)-2-methyl-3-(methylaminomethyl)benzenesulfonamide?
The InChIKey is BTPXLIWCQYVPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2S2/c1-5-20-10-9-12(2)17-21(18,19)15-8-6-7-14(11-16-4)13(15)3/h6-8,12,16-17H,5,9-11H2,1-4H3.
What are the key properties of N-(4-ethylsulfanylbutan-2-yl)-2-methyl-3-(methylaminomethyl)benzenesulfonamide?
N-(4-ethylsulfanylbutan-2-yl)-2-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)-2-methyl-3-(methylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 106084684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).