N-(2-methyl-3-methylsulfanylpropyl)-4-methylsulfonylaniline

C12H19NO2S2 — CID 63966797

IUPACN-(2-methyl-3-methylsulfanylpropyl)-4-methylsulfonylaniline
SMILESCSCC(C)CNc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H19NO2S2/c1-10(9-16-2)8-13-11-4-6-12(7-5-11)17(3,14)15/h4-7,10,13H,8-9H2,1-3H3
InChIKeyVIMWGQMGRZNMFC-UHFFFAOYSA-N
MW273.42 g/mol
LogP2.50
Rot. Bonds6

About N-(2-methyl-3-methylsulfanylpropyl)-4-methylsulfonylaniline

N-(2-methyl-3-methylsulfanylpropyl)-4-methylsulfonylaniline (PubChem CID 63966797) has the molecular formula C12H19NO2S2 and a molecular weight of 273.42 g/mol. Its IUPAC name is N-(2-methyl-3-methylsulfanylpropyl)-4-methylsulfonylaniline.

Molecular Properties

Compound NameN-(2-methyl-3-methylsulfanylpropyl)-4-methylsulfonylaniline
PubChem CID63966797
Molecular FormulaC12H19NO2S2
Molecular Weight273.42 g/mol
Exact Mass273.09
IUPAC NameN-(2-methyl-3-methylsulfanylpropyl)-4-methylsulfonylaniline
SMILESCSCC(C)CNc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H19NO2S2/c1-10(9-16-2)8-13-11-4-6-12(7-5-11)17(3,14)15/h4-7,10,13H,8-9H2,1-3H3
InChIKeyVIMWGQMGRZNMFC-UHFFFAOYSA-N
XLogP2.50
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N'-(4-methylsulfonylphenyl)propane-1,3-diamine
CID 65035671
4-methyl-5-(4-methylsulfonylanilino)pentanoic acid
CID 82682615
5-N-(2-methyl-3-methylsulfanylpropyl)pyridine-2,5-diamine
CID 63982053
2-amino-N-methyl-4-[(2-methyl-3-methylsulfanylpropyl)amino]benzenesulfonamide
CID 80646449
2-ethyl-N'-(4-methylsulfonylphenyl)propane-1,3-diamine
CID 115251246
N-(2-methylpropyl)-2-(4-methylsulfonylanilino)acetamide
CID 28579456
N-methyl-4-[[2-methyl-3-(methylamino)propyl]amino]benzenesulfonamide
CID 113282613
N-ethyl-4-(2-methylbutylamino)benzenesulfonamide
CID 43744675
4-(difluoromethylsulfonyl)-N-(2-methylbutyl)aniline
CID 43683861
2-(4-methylsulfonylanilino)-1-thiophen-2-ylethanol
CID 60898378
N-(3,3-dimethylbutan-2-yl)-4-methylsulfonylaniline
CID 104828745
4-ethylsulfonyl-N-(2-methylpropyl)aniline
CID 43453340

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3-methylsulfanylpropyl)-4-methylsulfonylaniline?
The IUPAC name of N-(2-methyl-3-methylsulfanylpropyl)-4-methylsulfonylaniline (CID 63966797) is N-(2-methyl-3-methylsulfanylpropyl)-4-methylsulfonylaniline.
What is the SMILES notation for N-(2-methyl-3-methylsulfanylpropyl)-4-methylsulfonylaniline?
The canonical SMILES for N-(2-methyl-3-methylsulfanylpropyl)-4-methylsulfonylaniline is CSCC(C)CNc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-(2-methyl-3-methylsulfanylpropyl)-4-methylsulfonylaniline?
The InChIKey is VIMWGQMGRZNMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S2/c1-10(9-16-2)8-13-11-4-6-12(7-5-11)17(3,14)15/h4-7,10,13H,8-9H2,1-3H3.
What are the key properties of N-(2-methyl-3-methylsulfanylpropyl)-4-methylsulfonylaniline?
N-(2-methyl-3-methylsulfanylpropyl)-4-methylsulfonylaniline has a molecular weight of 273.42 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-methylsulfanylpropyl)-4-methylsulfonylaniline is sourced from PubChem (CID 63966797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).