3-(aminomethyl)-N-(5-methylsulfanylpentyl)benzenesulfonamide

C13H22N2O2S2 — CID 106093703

IUPAC3-(aminomethyl)-N-(5-methylsulfanylpentyl)benzenesulfonamide
SMILESCSCCCCCNS(=O)(=O)c1cccc(CN)c1
InChIInChI=1S/C13H22N2O2S2/c1-18-9-4-2-3-8-15-19(16,17)13-7-5-6-12(10-13)11-14/h5-7,10,15H,2-4,8-9,11,14H2,1H3
InChIKeyOJVLWOGOHJGYNV-UHFFFAOYSA-N
MW302.47 g/mol
LogP1.96
Rot. Bonds9

About 3-(aminomethyl)-N-(5-methylsulfanylpentyl)benzenesulfonamide

3-(aminomethyl)-N-(5-methylsulfanylpentyl)benzenesulfonamide (PubChem CID 106093703) has the molecular formula C13H22N2O2S2 and a molecular weight of 302.47 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(5-methylsulfanylpentyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-(5-methylsulfanylpentyl)benzenesulfonamide
PubChem CID106093703
Molecular FormulaC13H22N2O2S2
Molecular Weight302.47 g/mol
Exact Mass302.11
IUPAC Name3-(aminomethyl)-N-(5-methylsulfanylpentyl)benzenesulfonamide
SMILESCSCCCCCNS(=O)(=O)c1cccc(CN)c1
InChIInChI=1S/C13H22N2O2S2/c1-18-9-4-2-3-8-15-19(16,17)13-7-5-6-12(10-13)11-14/h5-7,10,15H,2-4,8-9,11,14H2,1H3
InChIKeyOJVLWOGOHJGYNV-UHFFFAOYSA-N
XLogP1.96
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.47
LogP ≤ 51.96
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-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 106077992
3-hydroxy-N-(5-methylsulfanylpentyl)benzenesulfonamide
CID 114128483
3-(aminomethyl)-N-[3-(methanesulfonamido)propyl]benzenesulfonamide
CID 106335796
5-(aminomethyl)-2-fluoro-N-(5-methylsulfanylpentyl)benzenesulfonamide
CID 106093679
3-acetyl-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 115638737
3-(aminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 106082233
3-(aminomethyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 16786055
3-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 106433696
3-amino-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 63983724
N-(4-aminobutyl)-3-ethylbenzenesulfonamide;hydrochloride
CID 120583777
3-(aminomethyl)-4-methyl-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 114141448
3-(aminomethyl)-N-[2-(dimethylsulfamoyl)ethyl]benzenesulfonamide
CID 106335914

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(5-methylsulfanylpentyl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-N-(5-methylsulfanylpentyl)benzenesulfonamide (CID 106093703) is 3-(aminomethyl)-N-(5-methylsulfanylpentyl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-N-(5-methylsulfanylpentyl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-N-(5-methylsulfanylpentyl)benzenesulfonamide is CSCCCCCNS(=O)(=O)c1cccc(CN)c1.
What is the InChIKey of 3-(aminomethyl)-N-(5-methylsulfanylpentyl)benzenesulfonamide?
The InChIKey is OJVLWOGOHJGYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S2/c1-18-9-4-2-3-8-15-19(16,17)13-7-5-6-12(10-13)11-14/h5-7,10,15H,2-4,8-9,11,14H2,1H3.
What are the key properties of 3-(aminomethyl)-N-(5-methylsulfanylpentyl)benzenesulfonamide?
3-(aminomethyl)-N-(5-methylsulfanylpentyl)benzenesulfonamide has a molecular weight of 302.47 g/mol, XLogP of 1.96, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-(5-methylsulfanylpentyl)benzenesulfonamide is sourced from PubChem (CID 106093703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).