3-(aminomethyl)-N-(3-methylsulfanylpropyl)-4-propoxybenzenesulfonamide

C14H24N2O3S2 — CID 106066295

IUPAC3-(aminomethyl)-N-(3-methylsulfanylpropyl)-4-propoxybenzenesulfonamide
SMILESCCCOc1ccc(S(=O)(=O)NCCCSC)cc1CN
InChIInChI=1S/C14H24N2O3S2/c1-3-8-19-14-6-5-13(10-12(14)11-15)21(17,18)16-7-4-9-20-2/h5-6,10,16H,3-4,7-9,11,15H2,1-2H3
InChIKeyKAPPMKLHFCCJND-UHFFFAOYSA-N
MW332.49 g/mol
LogP1.97
Rot. Bonds10

About 3-(aminomethyl)-N-(3-methylsulfanylpropyl)-4-propoxybenzenesulfonamide

3-(aminomethyl)-N-(3-methylsulfanylpropyl)-4-propoxybenzenesulfonamide (PubChem CID 106066295) has the molecular formula C14H24N2O3S2 and a molecular weight of 332.49 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(3-methylsulfanylpropyl)-4-propoxybenzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-(3-methylsulfanylpropyl)-4-propoxybenzenesulfonamide
PubChem CID106066295
Molecular FormulaC14H24N2O3S2
Molecular Weight332.49 g/mol
Exact Mass332.12
IUPAC Name3-(aminomethyl)-N-(3-methylsulfanylpropyl)-4-propoxybenzenesulfonamide
SMILESCCCOc1ccc(S(=O)(=O)NCCCSC)cc1CN
InChIInChI=1S/C14H24N2O3S2/c1-3-8-19-14-6-5-13(10-12(14)11-15)21(17,18)16-7-4-9-20-2/h5-6,10,16H,3-4,7-9,11,15H2,1-2H3
InChIKeyKAPPMKLHFCCJND-UHFFFAOYSA-N
XLogP1.97
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(aminomethyl)-4-methyl-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 114141448
3-(aminomethyl)-4-fluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 114141430
4-(2-aminoethoxy)-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 106066211
3-(aminomethyl)-N-[3-(dimethylamino)propyl]-4-methoxybenzenesulfonamide
CID 28718145
3-amino-4-fluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 63981154
3-(aminomethyl)-4-ethoxy-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 106083858
2-(aminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 106066338
3-(aminomethyl)-4-methoxy-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077413
3-(aminomethyl)-N-(3,3-dimethylbutyl)-4-methoxybenzenesulfonamide
CID 106085442
3-(aminomethyl)-N-(5-methylsulfanylpentyl)benzenesulfonamide
CID 106093703
N-butyl-3,4-diethoxybenzenesulfonamide
CID 40747179
N-(3-aminopropyl)-3,4-diethoxybenzenesulfonamide;hydrochloride
CID 119962102

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(3-methylsulfanylpropyl)-4-propoxybenzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-N-(3-methylsulfanylpropyl)-4-propoxybenzenesulfonamide (CID 106066295) is 3-(aminomethyl)-N-(3-methylsulfanylpropyl)-4-propoxybenzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-N-(3-methylsulfanylpropyl)-4-propoxybenzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-N-(3-methylsulfanylpropyl)-4-propoxybenzenesulfonamide is CCCOc1ccc(S(=O)(=O)NCCCSC)cc1CN.
What is the InChIKey of 3-(aminomethyl)-N-(3-methylsulfanylpropyl)-4-propoxybenzenesulfonamide?
The InChIKey is KAPPMKLHFCCJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3S2/c1-3-8-19-14-6-5-13(10-12(14)11-15)21(17,18)16-7-4-9-20-2/h5-6,10,16H,3-4,7-9,11,15H2,1-2H3.
What are the key properties of 3-(aminomethyl)-N-(3-methylsulfanylpropyl)-4-propoxybenzenesulfonamide?
3-(aminomethyl)-N-(3-methylsulfanylpropyl)-4-propoxybenzenesulfonamide has a molecular weight of 332.49 g/mol, XLogP of 1.97, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-(3-methylsulfanylpropyl)-4-propoxybenzenesulfonamide is sourced from PubChem (CID 106066295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).