4-methyl-N-(2-methylsulfanylpropyl)-3-(propylaminomethyl)benzenesulfonamide

C15H26N2O2S2 — CID 106077660

IUPAC4-methyl-N-(2-methylsulfanylpropyl)-3-(propylaminomethyl)benzenesulfonamide
SMILESCCCNCc1cc(S(=O)(=O)NCC(C)SC)ccc1C
InChIInChI=1S/C15H26N2O2S2/c1-5-8-16-11-14-9-15(7-6-12(14)2)21(18,19)17-10-13(3)20-4/h6-7,9,13,16-17H,5,8,10-11H2,1-4H3
InChIKeyVSMFWJUXRIEHCC-UHFFFAOYSA-N
MW330.52 g/mol
LogP2.52
Rot. Bonds9

About 4-methyl-N-(2-methylsulfanylpropyl)-3-(propylaminomethyl)benzenesulfonamide

4-methyl-N-(2-methylsulfanylpropyl)-3-(propylaminomethyl)benzenesulfonamide (PubChem CID 106077660) has the molecular formula C15H26N2O2S2 and a molecular weight of 330.52 g/mol. Its IUPAC name is 4-methyl-N-(2-methylsulfanylpropyl)-3-(propylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(2-methylsulfanylpropyl)-3-(propylaminomethyl)benzenesulfonamide
PubChem CID106077660
Molecular FormulaC15H26N2O2S2
Molecular Weight330.52 g/mol
Exact Mass330.14
IUPAC Name4-methyl-N-(2-methylsulfanylpropyl)-3-(propylaminomethyl)benzenesulfonamide
SMILESCCCNCc1cc(S(=O)(=O)NCC(C)SC)ccc1C
InChIInChI=1S/C15H26N2O2S2/c1-5-8-16-11-14-9-15(7-6-12(14)2)21(18,19)17-10-13(3)20-4/h6-7,9,13,16-17H,5,8,10-11H2,1-4H3
InChIKeyVSMFWJUXRIEHCC-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-N-(2-methylsulfanylpropyl)-5-(propylaminomethyl)benzenesulfonamide
CID 106077729
3-chloro-4-(ethylaminomethyl)-N-(2-methylsulfanylpropyl)benzenesulfonamide
CID 106077984
3-(ethylaminomethyl)-4-fluoro-N-(2-methylsulfanylpropyl)benzenesulfonamide
CID 106077953
N-(2,2-difluoroethyl)-4-ethyl-3-(propylaminomethyl)benzenesulfonamide
CID 115409256
3-(ethylaminomethyl)-4-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 106059124
3-(aminomethyl)-4-methoxy-N-(2-methylsulfanylpropyl)benzenesulfonamide
CID 106077662
4-fluoro-N-(2-methoxypropyl)-3-(propylaminomethyl)benzenesulfonamide
CID 102701601
N-(2-methylsulfanylpropyl)-4-(propylaminomethyl)thiophene-2-sulfonamide
CID 106077840
4-fluoro-N-(1-methylsulfanylpropan-2-yl)-3-(propylaminomethyl)benzenesulfonamide
CID 106079623
4-methyl-3-(methylaminomethyl)-N-pentylbenzenesulfonamide
CID 106058312
4-fluoro-3-methyl-N-propyl-5-(propylaminomethyl)benzenesulfonamide
CID 81435327
4-amino-3-methoxy-N-(2-methylsulfanylpropyl)benzenesulfonamide
CID 113466249

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(2-methylsulfanylpropyl)-3-(propylaminomethyl)benzenesulfonamide?
The IUPAC name of 4-methyl-N-(2-methylsulfanylpropyl)-3-(propylaminomethyl)benzenesulfonamide (CID 106077660) is 4-methyl-N-(2-methylsulfanylpropyl)-3-(propylaminomethyl)benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(2-methylsulfanylpropyl)-3-(propylaminomethyl)benzenesulfonamide?
The canonical SMILES for 4-methyl-N-(2-methylsulfanylpropyl)-3-(propylaminomethyl)benzenesulfonamide is CCCNCc1cc(S(=O)(=O)NCC(C)SC)ccc1C.
What is the InChIKey of 4-methyl-N-(2-methylsulfanylpropyl)-3-(propylaminomethyl)benzenesulfonamide?
The InChIKey is VSMFWJUXRIEHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2S2/c1-5-8-16-11-14-9-15(7-6-12(14)2)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 4-methyl-N-(2-methylsulfanylpropyl)-3-(propylaminomethyl)benzenesulfonamide?
4-methyl-N-(2-methylsulfanylpropyl)-3-(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 4-methyl-N-(2-methylsulfanylpropyl)-3-(propylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 106077660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).