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

C13H22N2O3S2 — CID 106064727

IUPAC4-(2-aminoethoxy)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
SMILESCSCC(C)CNS(=O)(=O)c1ccc(OCCN)cc1
InChIInChI=1S/C13H22N2O3S2/c1-11(10-19-2)9-15-20(16,17)13-5-3-12(4-6-13)18-8-7-14/h3-6,11,15H,7-10,14H2,1-2H3
InChIKeyKIKOVQNYDTZPNV-UHFFFAOYSA-N
MW318.46 g/mol
LogP1.30
Rot. Bonds9

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

4-(2-aminoethoxy)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide (PubChem CID 106064727) has the molecular formula C13H22N2O3S2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 4-(2-aminoethoxy)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(2-aminoethoxy)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
PubChem CID106064727
Molecular FormulaC13H22N2O3S2
Molecular Weight318.46 g/mol
Exact Mass318.11
IUPAC Name4-(2-aminoethoxy)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
SMILESCSCC(C)CNS(=O)(=O)c1ccc(OCCN)cc1
InChIInChI=1S/C13H22N2O3S2/c1-11(10-19-2)9-15-20(16,17)13-5-3-12(4-6-13)18-8-7-14/h3-6,11,15H,7-10,14H2,1-2H3
InChIKeyKIKOVQNYDTZPNV-UHFFFAOYSA-N
XLogP1.30
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]phenoxy]acetic acid
CID 63964634
4-(2-aminoethoxy)-N-(2-ethoxypropyl)benzenesulfonamide
CID 106078716
4-(2-aminoethoxy)-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 106066211
6-chloro-N-(2-methyl-3-methylsulfanylpropyl)pyridine-3-sulfonamide
CID 63964340
4-acetyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 63959176
4-(3-aminopropoxy)-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 106082134
4-(2-aminoethoxy)-N-(2-methoxy-2-methylpropyl)benzenesulfonamide
CID 106079912
4-[1-(ethylamino)ethyl]-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 63958315
4-(2-aminoethoxy)-N-(4-methoxybutyl)benzenesulfonamide
CID 106053962
3-(aminomethyl)-4-chloro-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 106064905
4-(2-aminoethoxy)-N-[2-(diethylamino)ethyl]benzenesulfonamide
CID 106034374
4-(2-aminoethoxy)-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide
CID 106068700

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethoxy)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide?
The IUPAC name of 4-(2-aminoethoxy)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide (CID 106064727) is 4-(2-aminoethoxy)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-(2-aminoethoxy)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide?
The canonical SMILES for 4-(2-aminoethoxy)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide is CSCC(C)CNS(=O)(=O)c1ccc(OCCN)cc1.
What is the InChIKey of 4-(2-aminoethoxy)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide?
The InChIKey is KIKOVQNYDTZPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S2/c1-11(10-19-2)9-15-20(16,17)13-5-3-12(4-6-13)18-8-7-14/h3-6,11,15H,7-10,14H2,1-2H3.
What are the key properties of 4-(2-aminoethoxy)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide?
4-(2-aminoethoxy)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide has a molecular weight of 318.46 g/mol, XLogP of 1.30, 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-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide is sourced from PubChem (CID 106064727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).