4-(3-aminopropoxy)-N-(3-methylsulfanylbutyl)benzenesulfonamide

C14H24N2O3S2 — CID 106082134

IUPAC4-(3-aminopropoxy)-N-(3-methylsulfanylbutyl)benzenesulfonamide
SMILESCSC(C)CCNS(=O)(=O)c1ccc(OCCCN)cc1
InChIInChI=1S/C14H24N2O3S2/c1-12(20-2)8-10-16-21(17,18)14-6-4-13(5-7-14)19-11-3-9-15/h4-7,12,16H,3,8-11,15H2,1-2H3
InChIKeyOHESEBSKLYTZRO-UHFFFAOYSA-N
MW332.49 g/mol
LogP1.83
Rot. Bonds10

About 4-(3-aminopropoxy)-N-(3-methylsulfanylbutyl)benzenesulfonamide

4-(3-aminopropoxy)-N-(3-methylsulfanylbutyl)benzenesulfonamide (PubChem CID 106082134) has the molecular formula C14H24N2O3S2 and a molecular weight of 332.49 g/mol. Its IUPAC name is 4-(3-aminopropoxy)-N-(3-methylsulfanylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(3-aminopropoxy)-N-(3-methylsulfanylbutyl)benzenesulfonamide
PubChem CID106082134
Molecular FormulaC14H24N2O3S2
Molecular Weight332.49 g/mol
Exact Mass332.12
IUPAC Name4-(3-aminopropoxy)-N-(3-methylsulfanylbutyl)benzenesulfonamide
SMILESCSC(C)CCNS(=O)(=O)c1ccc(OCCCN)cc1
InChIInChI=1S/C14H24N2O3S2/c1-12(20-2)8-10-16-21(17,18)14-6-4-13(5-7-14)19-11-3-9-15/h4-7,12,16H,3,8-11,15H2,1-2H3
InChIKeyOHESEBSKLYTZRO-UHFFFAOYSA-N
XLogP1.83
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 ≤ 51.83
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

4-(3-aminopropyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 106082197
N-(3-aminobutyl)-4-(3-methylbutoxy)benzenesulfonamide
CID 119972668
4-(2-aminoethoxy)-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 106066211
N-(3-aminopropyl)-4-(2-ethylsulfonylethoxy)benzenesulfonamide;hydrochloride
CID 119962062
4-acetyl-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 115604223
4-(2-aminoethoxy)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 106064727
4-(2-aminoethoxy)-N-(4-methoxybutyl)benzenesulfonamide
CID 106053962
4-[3-(methylamino)propoxy]-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 106063766
4-butoxy-N-pentylbenzenesulfonamide
CID 139844176
4-(2-aminoethoxy)-N-(2-ethoxypropyl)benzenesulfonamide
CID 106078716
3-(aminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 106082233
5-(2-aminoethyl)-N-(3-methylsulfanylbutyl)thiophene-2-sulfonamide
CID 113494086

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopropoxy)-N-(3-methylsulfanylbutyl)benzenesulfonamide?
The IUPAC name of 4-(3-aminopropoxy)-N-(3-methylsulfanylbutyl)benzenesulfonamide (CID 106082134) is 4-(3-aminopropoxy)-N-(3-methylsulfanylbutyl)benzenesulfonamide.
What is the SMILES notation for 4-(3-aminopropoxy)-N-(3-methylsulfanylbutyl)benzenesulfonamide?
The canonical SMILES for 4-(3-aminopropoxy)-N-(3-methylsulfanylbutyl)benzenesulfonamide is CSC(C)CCNS(=O)(=O)c1ccc(OCCCN)cc1.
What is the InChIKey of 4-(3-aminopropoxy)-N-(3-methylsulfanylbutyl)benzenesulfonamide?
The InChIKey is OHESEBSKLYTZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3S2/c1-12(20-2)8-10-16-21(17,18)14-6-4-13(5-7-14)19-11-3-9-15/h4-7,12,16H,3,8-11,15H2,1-2H3.
What are the key properties of 4-(3-aminopropoxy)-N-(3-methylsulfanylbutyl)benzenesulfonamide?
4-(3-aminopropoxy)-N-(3-methylsulfanylbutyl)benzenesulfonamide has a molecular weight of 332.49 g/mol, XLogP of 1.83, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropoxy)-N-(3-methylsulfanylbutyl)benzenesulfonamide is sourced from PubChem (CID 106082134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).