(E)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-phenylethenesulfonamide

C13H19NO3S2 — CID 90523087

IUPAC(E)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-phenylethenesulfonamide
SMILESCSCC(C)(O)CNS(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C13H19NO3S2/c1-13(15,11-18-2)10-14-19(16,17)9-8-12-6-4-3-5-7-12/h3-9,14-15H,10-11H2,1-2H3/b9-8+
InChIKeyGPACUBVBRXBIIY-CMDGGOBGSA-N
MW301.43 g/mol
LogP1.69
Rot. Bonds7

About (E)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-phenylethenesulfonamide

(E)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-phenylethenesulfonamide (PubChem CID 90523087) has the molecular formula C13H19NO3S2 and a molecular weight of 301.43 g/mol. Its IUPAC name is (E)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-phenylethenesulfonamide.

Molecular Properties

Compound Name(E)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-phenylethenesulfonamide
PubChem CID90523087
Molecular FormulaC13H19NO3S2
Molecular Weight301.43 g/mol
Exact Mass301.08
IUPAC Name(E)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-phenylethenesulfonamide
SMILESCSCC(C)(O)CNS(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C13H19NO3S2/c1-13(15,11-18-2)10-14-19(16,17)9-8-12-6-4-3-5-7-12/h3-9,14-15H,10-11H2,1-2H3/b9-8+
InChIKeyGPACUBVBRXBIIY-CMDGGOBGSA-N
XLogP1.69
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
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

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Related Compounds

(E)-N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2-phenylethenesulfonamide
CID 95984419
(E)-N-(2-hydroxy-2-thiophen-2-ylpropyl)-2-phenylethenesulfonamide
CID 90500202
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-phenylpent-4-enamide
CID 111436003
(E)-N-ethyl-2-phenylethenesulfonamide
CID 43212835
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-methylbenzenesulfonamide
CID 103835619
N-[2-[3-(aminomethyl)phenyl]-2-methylpropyl]-2-phenylethenesulfonamide
CID 91557158
2,6-dichloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 103835588
2-(2-phenylethenylsulfonylamino)acetate
CID 4137274
methyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoate
CID 103835697
(E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-phenylethenesulfonamide
CID 103834908
(E)-N-(2-aminoethyl)-2-phenylethenesulfonamide
CID 43603519
(E)-N-methyl-2-phenylethenesulfonamide
CID 2427246

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-phenylethenesulfonamide?
The IUPAC name of (E)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-phenylethenesulfonamide (CID 90523087) is (E)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-phenylethenesulfonamide.
What is the SMILES notation for (E)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-phenylethenesulfonamide?
The canonical SMILES for (E)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-phenylethenesulfonamide is CSCC(C)(O)CNS(=O)(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-phenylethenesulfonamide?
The InChIKey is GPACUBVBRXBIIY-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H19NO3S2/c1-13(15,11-18-2)10-14-19(16,17)9-8-12-6-4-3-5-7-12/h3-9,14-15H,10-11H2,1-2H3/b9-8+.
What are the key properties of (E)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-phenylethenesulfonamide?
(E)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-phenylethenesulfonamide has a molecular weight of 301.43 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-phenylethenesulfonamide is sourced from PubChem (CID 90523087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).