4-(2-aminoethoxy)-N-(3-methylsulfanylpropyl)benzenesulfonamide

C12H20N2O3S2 — CID 106066211

IUPAC4-(2-aminoethoxy)-N-(3-methylsulfanylpropyl)benzenesulfonamide
SMILESCSCCCNS(=O)(=O)c1ccc(OCCN)cc1
InChIInChI=1S/C12H20N2O3S2/c1-18-10-2-8-14-19(15,16)12-5-3-11(4-6-12)17-9-7-13/h3-6,14H,2,7-10,13H2,1H3
InChIKeySINQALCYBLKOHW-UHFFFAOYSA-N
MW304.44 g/mol
LogP1.06
Rot. Bonds9

About 4-(2-aminoethoxy)-N-(3-methylsulfanylpropyl)benzenesulfonamide

4-(2-aminoethoxy)-N-(3-methylsulfanylpropyl)benzenesulfonamide (PubChem CID 106066211) has the molecular formula C12H20N2O3S2 and a molecular weight of 304.44 g/mol. Its IUPAC name is 4-(2-aminoethoxy)-N-(3-methylsulfanylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(2-aminoethoxy)-N-(3-methylsulfanylpropyl)benzenesulfonamide
PubChem CID106066211
Molecular FormulaC12H20N2O3S2
Molecular Weight304.44 g/mol
Exact Mass304.09
IUPAC Name4-(2-aminoethoxy)-N-(3-methylsulfanylpropyl)benzenesulfonamide
SMILESCSCCCNS(=O)(=O)c1ccc(OCCN)cc1
InChIInChI=1S/C12H20N2O3S2/c1-18-10-2-8-14-19(15,16)12-5-3-11(4-6-12)17-9-7-13/h3-6,14H,2,7-10,13H2,1H3
InChIKeySINQALCYBLKOHW-UHFFFAOYSA-N
XLogP1.06
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 51.06
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-(methylamino)propoxy]-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 106063766
4-(2-aminoethoxy)-N-(4-methoxybutyl)benzenesulfonamide
CID 106053962
4-(2-aminoethoxy)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 106064727
N-(3-aminopropyl)-4-(2-ethylsulfonylethoxy)benzenesulfonamide;hydrochloride
CID 119962062
4-(2-aminoethoxy)-N-[2-(diethylamino)ethyl]benzenesulfonamide
CID 106034374
4-(3-aminopropoxy)-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 106082134
4-butoxy-N-pentylbenzenesulfonamide
CID 139844176
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-methylsulfanylpropyl)benzenesulfonamide
CID 114141448
3-amino-4-fluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 63981154
4-(2-aminoethoxy)-N-(2-methoxy-2-methylpropyl)benzenesulfonamide
CID 106079912

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethoxy)-N-(3-methylsulfanylpropyl)benzenesulfonamide?
The IUPAC name of 4-(2-aminoethoxy)-N-(3-methylsulfanylpropyl)benzenesulfonamide (CID 106066211) is 4-(2-aminoethoxy)-N-(3-methylsulfanylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-(2-aminoethoxy)-N-(3-methylsulfanylpropyl)benzenesulfonamide?
The canonical SMILES for 4-(2-aminoethoxy)-N-(3-methylsulfanylpropyl)benzenesulfonamide is CSCCCNS(=O)(=O)c1ccc(OCCN)cc1.
What is the InChIKey of 4-(2-aminoethoxy)-N-(3-methylsulfanylpropyl)benzenesulfonamide?
The InChIKey is SINQALCYBLKOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S2/c1-18-10-2-8-14-19(15,16)12-5-3-11(4-6-12)17-9-7-13/h3-6,14H,2,7-10,13H2,1H3.
What are the key properties of 4-(2-aminoethoxy)-N-(3-methylsulfanylpropyl)benzenesulfonamide?
4-(2-aminoethoxy)-N-(3-methylsulfanylpropyl)benzenesulfonamide has a molecular weight of 304.44 g/mol, XLogP of 1.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethoxy)-N-(3-methylsulfanylpropyl)benzenesulfonamide is sourced from PubChem (CID 106066211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).