(E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-phenylethenesulfonamide

C13H19NO3S2 — CID 103834908

IUPAC(E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-phenylethenesulfonamide
SMILESO=S(=O)(/C=C/c1ccccc1)NCCSCCCO
InChIInChI=1S/C13H19NO3S2/c15-9-4-10-18-11-8-14-19(16,17)12-7-13-5-2-1-3-6-13/h1-3,5-7,12,14-15H,4,8-11H2/b12-7+
InChIKeyJMIPXNQAGFPEDJ-KPKJPENVSA-N
MW301.43 g/mol
LogP1.69
Rot. Bonds9

About (E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-phenylethenesulfonamide

(E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-phenylethenesulfonamide (PubChem CID 103834908) has the molecular formula C13H19NO3S2 and a molecular weight of 301.43 g/mol. Its IUPAC name is (E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-phenylethenesulfonamide.

Molecular Properties

Compound Name(E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-phenylethenesulfonamide
PubChem CID103834908
Molecular FormulaC13H19NO3S2
Molecular Weight301.43 g/mol
Exact Mass301.08
IUPAC Name(E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-phenylethenesulfonamide
SMILESO=S(=O)(/C=C/c1ccccc1)NCCSCCCO
InChIInChI=1S/C13H19NO3S2/c15-9-4-10-18-11-8-14-19(16,17)12-7-13-5-2-1-3-6-13/h1-3,5-7,12,14-15H,4,8-11H2/b12-7+
InChIKeyJMIPXNQAGFPEDJ-KPKJPENVSA-N
XLogP1.69
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-phenylethenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-phenylmethanesulfonamide
CID 113240021
3-[2-[[(E)-3-phenylprop-2-enyl]amino]ethylsulfanyl]propan-1-ol
CID 103649041
(E)-N-(2-aminoethyl)-2-phenylethenesulfonamide
CID 43603519
(E)-N-[2-(ethylamino)ethyl]-2-phenylethenesulfonamide
CID 55100588
(E)-N-ethyl-2-phenylethenesulfonamide
CID 43212835
2-(2-phenylethenylsulfonylamino)acetate
CID 4137274
(E)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-phenylethenesulfonamide
CID 90523087
2,6-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide
CID 103834827
(E)-N-[3-(2-methoxyethoxy)propyl]-2-phenylethenesulfonamide
CID 47121888
(E)-2-phenyl-N-(3-piperidin-1-ium-1-ylpropyl)ethenesulfonamide
CID 8823993
(E)-N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2-phenylethenesulfonamide
CID 95984419
N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methylsulfonylbenzenesulfonamide
CID 103834805

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-phenylethenesulfonamide?
The IUPAC name of (E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-phenylethenesulfonamide (CID 103834908) is (E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-phenylethenesulfonamide.
What is the SMILES notation for (E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-phenylethenesulfonamide?
The canonical SMILES for (E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-phenylethenesulfonamide is O=S(=O)(/C=C/c1ccccc1)NCCSCCCO.
What is the InChIKey of (E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-phenylethenesulfonamide?
The InChIKey is JMIPXNQAGFPEDJ-KPKJPENVSA-N. The full InChI is InChI=1S/C13H19NO3S2/c15-9-4-10-18-11-8-14-19(16,17)12-7-13-5-2-1-3-6-13/h1-3,5-7,12,14-15H,4,8-11H2/b12-7+.
What are the key properties of (E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-phenylethenesulfonamide?
(E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-phenylethenesulfonamide has a molecular weight of 301.43 g/mol, XLogP of 1.69, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-phenylethenesulfonamide is sourced from PubChem (CID 103834908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).