3-(aminomethyl)-4-methyl-N-(3-methylsulfanylpropyl)benzenesulfonamide

C12H20N2O2S2 — CID 114141448

IUPAC3-(aminomethyl)-4-methyl-N-(3-methylsulfanylpropyl)benzenesulfonamide
SMILESCSCCCNS(=O)(=O)c1ccc(C)c(CN)c1
InChIInChI=1S/C12H20N2O2S2/c1-10-4-5-12(8-11(10)9-13)18(15,16)14-6-3-7-17-2/h4-5,8,14H,3,6-7,9,13H2,1-2H3
InChIKeyROEZPIILJVDOQW-UHFFFAOYSA-N
MW288.44 g/mol
LogP1.49
Rot. Bonds7

About 3-(aminomethyl)-4-methyl-N-(3-methylsulfanylpropyl)benzenesulfonamide

3-(aminomethyl)-4-methyl-N-(3-methylsulfanylpropyl)benzenesulfonamide (PubChem CID 114141448) has the molecular formula C12H20N2O2S2 and a molecular weight of 288.44 g/mol. Its IUPAC name is 3-(aminomethyl)-4-methyl-N-(3-methylsulfanylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-methyl-N-(3-methylsulfanylpropyl)benzenesulfonamide
PubChem CID114141448
Molecular FormulaC12H20N2O2S2
Molecular Weight288.44 g/mol
Exact Mass288.10
IUPAC Name3-(aminomethyl)-4-methyl-N-(3-methylsulfanylpropyl)benzenesulfonamide
SMILESCSCCCNS(=O)(=O)c1ccc(C)c(CN)c1
InChIInChI=1S/C12H20N2O2S2/c1-10-4-5-12(8-11(10)9-13)18(15,16)14-6-3-7-17-2/h4-5,8,14H,3,6-7,9,13H2,1-2H3
InChIKeyROEZPIILJVDOQW-UHFFFAOYSA-N
XLogP1.49
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 51.49
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

3-(aminomethyl)-4-fluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 114141430
3-(aminomethyl)-N-(3-methylsulfanylpropyl)-4-propoxybenzenesulfonamide
CID 106066295
3-(aminomethyl)-4-methyl-N-[3-(2-methylpropoxy)propyl]benzenesulfonamide
CID 106000024
3-amino-4-fluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 63981154
2-(aminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 106066338
3-(aminomethyl)-N-(5-methylsulfanylpentyl)benzenesulfonamide
CID 106093703
3-(aminomethyl)-4-methyl-N-[(6-methyl-2-pyridinyl)methyl]benzenesulfonamide
CID 106055024
3-(aminomethyl)-N-[(4-chlorophenyl)methyl]-4-methylbenzenesulfonamide
CID 106023385
4-(2-aminoethoxy)-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 106066211
3-(aminomethyl)-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
CID 106064650
4-amino-2,6-dimethyl-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 79589376
4-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 14069626

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-methyl-N-(3-methylsulfanylpropyl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-methyl-N-(3-methylsulfanylpropyl)benzenesulfonamide (CID 114141448) is 3-(aminomethyl)-4-methyl-N-(3-methylsulfanylpropyl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-methyl-N-(3-methylsulfanylpropyl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-methyl-N-(3-methylsulfanylpropyl)benzenesulfonamide is CSCCCNS(=O)(=O)c1ccc(C)c(CN)c1.
What is the InChIKey of 3-(aminomethyl)-4-methyl-N-(3-methylsulfanylpropyl)benzenesulfonamide?
The InChIKey is ROEZPIILJVDOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S2/c1-10-4-5-12(8-11(10)9-13)18(15,16)14-6-3-7-17-2/h4-5,8,14H,3,6-7,9,13H2,1-2H3.
What are the key properties of 3-(aminomethyl)-4-methyl-N-(3-methylsulfanylpropyl)benzenesulfonamide?
3-(aminomethyl)-4-methyl-N-(3-methylsulfanylpropyl)benzenesulfonamide has a molecular weight of 288.44 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-methyl-N-(3-methylsulfanylpropyl)benzenesulfonamide is sourced from PubChem (CID 114141448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).