(E)-N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2-phenylethenesulfonamide

C14H21NO3S2 — CID 95984419

IUPAC(E)-N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2-phenylethenesulfonamide
SMILESCSCC[C@](C)(O)CNS(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C14H21NO3S2/c1-14(16,9-10-19-2)12-15-20(17,18)11-8-13-6-4-3-5-7-13/h3-8,11,15-16H,9-10,12H2,1-2H3/b11-8+/t14-/m0/s1
InChIKeyUOHIBHLJDJOVLY-ZHZWZMEUSA-N
MW315.46 g/mol
LogP2.08
Rot. Bonds8

About (E)-N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2-phenylethenesulfonamide

(E)-N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2-phenylethenesulfonamide (PubChem CID 95984419) has the molecular formula C14H21NO3S2 and a molecular weight of 315.46 g/mol. Its IUPAC name is (E)-N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2-phenylethenesulfonamide.

Molecular Properties

Compound Name(E)-N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2-phenylethenesulfonamide
PubChem CID95984419
Molecular FormulaC14H21NO3S2
Molecular Weight315.46 g/mol
Exact Mass315.10
IUPAC Name(E)-N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2-phenylethenesulfonamide
SMILESCSCC[C@](C)(O)CNS(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C14H21NO3S2/c1-14(16,9-10-19-2)12-15-20(17,18)11-8-13-6-4-3-5-7-13/h3-8,11,15-16H,9-10,12H2,1-2H3/b11-8+/t14-/m0/s1
InChIKeyUOHIBHLJDJOVLY-ZHZWZMEUSA-N
XLogP2.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-phenylethenesulfonamide
CID 90523087
N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)benzenesulfonamide
CID 71787335
N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]benzenesulfonamide
CID 95984417
(E)-N-(2-hydroxy-2-thiophen-2-ylpropyl)-2-phenylethenesulfonamide
CID 90500202
(E)-N-ethyl-2-phenylethenesulfonamide
CID 43212835
2-(2-phenylethenylsulfonylamino)acetate
CID 4137274
(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
(E)-N-[2-(ethylamino)ethyl]-2-phenylethenesulfonamide
CID 55100588
N-[(2S)-1-hydroxypropan-2-yl]-2-phenylethenesulfonamide
CID 71873114
N-[2-[3-(aminomethyl)phenyl]-2-methylpropyl]-2-phenylethenesulfonamide
CID 91557158

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2-phenylethenesulfonamide?
The IUPAC name of (E)-N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2-phenylethenesulfonamide (CID 95984419) is (E)-N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2-phenylethenesulfonamide.
What is the SMILES notation for (E)-N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2-phenylethenesulfonamide?
The canonical SMILES for (E)-N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2-phenylethenesulfonamide is CSCC[C@](C)(O)CNS(=O)(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2-phenylethenesulfonamide?
The InChIKey is UOHIBHLJDJOVLY-ZHZWZMEUSA-N. The full InChI is InChI=1S/C14H21NO3S2/c1-14(16,9-10-19-2)12-15-20(17,18)11-8-13-6-4-3-5-7-13/h3-8,11,15-16H,9-10,12H2,1-2H3/b11-8+/t14-/m0/s1.
What are the key properties of (E)-N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2-phenylethenesulfonamide?
(E)-N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2-phenylethenesulfonamide has a molecular weight of 315.46 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2-phenylethenesulfonamide is sourced from PubChem (CID 95984419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).