4-[3-(methylamino)propoxy]-N-(2-methylsulfanylethyl)benzenesulfonamide

C13H22N2O3S2 — CID 106063766

IUPAC4-[3-(methylamino)propoxy]-N-(2-methylsulfanylethyl)benzenesulfonamide
SMILESCNCCCOc1ccc(S(=O)(=O)NCCSC)cc1
InChIInChI=1S/C13H22N2O3S2/c1-14-8-3-10-18-12-4-6-13(7-5-12)20(16,17)15-9-11-19-2/h4-7,14-15H,3,8-11H2,1-2H3
InChIKeyBOVMQCHHFFVYHL-UHFFFAOYSA-N
MW318.46 g/mol
LogP1.32
Rot. Bonds10

About 4-[3-(methylamino)propoxy]-N-(2-methylsulfanylethyl)benzenesulfonamide

4-[3-(methylamino)propoxy]-N-(2-methylsulfanylethyl)benzenesulfonamide (PubChem CID 106063766) has the molecular formula C13H22N2O3S2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 4-[3-(methylamino)propoxy]-N-(2-methylsulfanylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(methylamino)propoxy]-N-(2-methylsulfanylethyl)benzenesulfonamide
PubChem CID106063766
Molecular FormulaC13H22N2O3S2
Molecular Weight318.46 g/mol
Exact Mass318.11
IUPAC Name4-[3-(methylamino)propoxy]-N-(2-methylsulfanylethyl)benzenesulfonamide
SMILESCNCCCOc1ccc(S(=O)(=O)NCCSC)cc1
InChIInChI=1S/C13H22N2O3S2/c1-14-8-3-10-18-12-4-6-13(7-5-12)20(16,17)15-9-11-19-2/h4-7,14-15H,3,8-11H2,1-2H3
InChIKeyBOVMQCHHFFVYHL-UHFFFAOYSA-N
XLogP1.32
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 51.32
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-(2-aminoethoxy)-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 106066211
4-butoxy-N-pentylbenzenesulfonamide
CID 139844176
N-[2-(methylamino)ethyl]-4-pentoxybenzenesulfonamide
CID 119973145
4-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 14069626
4-[2-(ethylamino)ethoxy]-N-pentylbenzenesulfonamide
CID 106058279
4-fluoro-N-[2-(4-fluorophenoxy)ethyl]benzenesulfonamide
CID 3127035
4-ethoxy-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 62657994
N-[3-(4-cyanophenoxy)propyl]-4-methylbenzenesulfonamide
CID 177415345
N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-propoxybenzenesulfonamide
CID 103834889
4-(4-methoxyphenoxy)-N-[3-(methylamino)propyl]benzenesulfonamide
CID 119964872
N-[3-(4-fluorophenoxy)propyl]benzenesulfonamide
CID 110288244
N-[2-(4-ethoxyphenoxy)ethyl]-4-methoxybenzenesulfonamide
CID 40753909

Frequently Asked Questions

What is the IUPAC name of 4-[3-(methylamino)propoxy]-N-(2-methylsulfanylethyl)benzenesulfonamide?
The IUPAC name of 4-[3-(methylamino)propoxy]-N-(2-methylsulfanylethyl)benzenesulfonamide (CID 106063766) is 4-[3-(methylamino)propoxy]-N-(2-methylsulfanylethyl)benzenesulfonamide.
What is the SMILES notation for 4-[3-(methylamino)propoxy]-N-(2-methylsulfanylethyl)benzenesulfonamide?
The canonical SMILES for 4-[3-(methylamino)propoxy]-N-(2-methylsulfanylethyl)benzenesulfonamide is CNCCCOc1ccc(S(=O)(=O)NCCSC)cc1.
What is the InChIKey of 4-[3-(methylamino)propoxy]-N-(2-methylsulfanylethyl)benzenesulfonamide?
The InChIKey is BOVMQCHHFFVYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S2/c1-14-8-3-10-18-12-4-6-13(7-5-12)20(16,17)15-9-11-19-2/h4-7,14-15H,3,8-11H2,1-2H3.
What are the key properties of 4-[3-(methylamino)propoxy]-N-(2-methylsulfanylethyl)benzenesulfonamide?
4-[3-(methylamino)propoxy]-N-(2-methylsulfanylethyl)benzenesulfonamide has a molecular weight of 318.46 g/mol, XLogP of 1.32, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(methylamino)propoxy]-N-(2-methylsulfanylethyl)benzenesulfonamide is sourced from PubChem (CID 106063766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).