2-(aminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide

C11H18N2O2S2 — CID 106066338

IUPAC2-(aminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide
SMILESCSCCCNS(=O)(=O)c1ccccc1CN
InChIInChI=1S/C11H18N2O2S2/c1-16-8-4-7-13-17(14,15)11-6-3-2-5-10(11)9-12/h2-3,5-6,13H,4,7-9,12H2,1H3
InChIKeyDJTPSFOHXMLRNQ-UHFFFAOYSA-N
MW274.41 g/mol
LogP1.18
Rot. Bonds7

About 2-(aminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide

2-(aminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide (PubChem CID 106066338) has the molecular formula C11H18N2O2S2 and a molecular weight of 274.41 g/mol. Its IUPAC name is 2-(aminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide
PubChem CID106066338
Molecular FormulaC11H18N2O2S2
Molecular Weight274.41 g/mol
Exact Mass274.08
IUPAC Name2-(aminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide
SMILESCSCCCNS(=O)(=O)c1ccccc1CN
InChIInChI=1S/C11H18N2O2S2/c1-16-8-4-7-13-17(14,15)11-6-3-2-5-10(11)9-12/h2-3,5-6,13H,4,7-9,12H2,1H3
InChIKeyDJTPSFOHXMLRNQ-UHFFFAOYSA-N
XLogP1.18
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 51.18
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-(aminomethyl)-N-[3-(diethylamino)propyl]benzenesulfonamide
CID 16788421
2-amino-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 63982430
3-(aminomethyl)-4-methyl-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 114141448
2-amino-N-(3-methylsulfanylpropyl)pyridine-3-sulfonamide
CID 63962498
2-(aminomethyl)-N-[2-(dimethylsulfamoyl)ethyl]benzenesulfonamide
CID 106335927
3-(aminomethyl)-4-fluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 114141430
2-[(cyclopropylamino)methyl]-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 106063690
2-(aminomethyl)-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 43348234
2-(aminomethyl)-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 60903937
N-(2-methylsulfanylethyl)naphthalene-1-sulfonamide
CID 115684023
5-(aminomethyl)-2-fluoro-N-(5-methylsulfanylpentyl)benzenesulfonamide
CID 106093679
3-(aminomethyl)-2-methyl-N-pentylbenzenesulfonamide
CID 106058253

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide?
The IUPAC name of 2-(aminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide (CID 106066338) is 2-(aminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide.
What is the SMILES notation for 2-(aminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide?
The canonical SMILES for 2-(aminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide is CSCCCNS(=O)(=O)c1ccccc1CN.
What is the InChIKey of 2-(aminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide?
The InChIKey is DJTPSFOHXMLRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S2/c1-16-8-4-7-13-17(14,15)11-6-3-2-5-10(11)9-12/h2-3,5-6,13H,4,7-9,12H2,1H3.
What are the key properties of 2-(aminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide?
2-(aminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide has a molecular weight of 274.41 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide is sourced from PubChem (CID 106066338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).