N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-phenylethanesulfonamide

C13H21NO3S2 — CID 103912589

IUPACN-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-phenylethanesulfonamide
SMILESCSC(CO)C(C)NS(=O)(=O)CCc1ccccc1
InChIInChI=1S/C13H21NO3S2/c1-11(13(10-15)18-2)14-19(16,17)9-8-12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3
InChIKeyUPXBRYIWKGTJAE-UHFFFAOYSA-N
MW303.45 g/mol
LogP1.26
Rot. Bonds8

About N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-phenylethanesulfonamide

N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-phenylethanesulfonamide (PubChem CID 103912589) has the molecular formula C13H21NO3S2 and a molecular weight of 303.45 g/mol. Its IUPAC name is N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-phenylethanesulfonamide.

Molecular Properties

Compound NameN-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-phenylethanesulfonamide
PubChem CID103912589
Molecular FormulaC13H21NO3S2
Molecular Weight303.45 g/mol
Exact Mass303.10
IUPAC NameN-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-phenylethanesulfonamide
SMILESCSC(CO)C(C)NS(=O)(=O)CCc1ccccc1
InChIInChI=1S/C13H21NO3S2/c1-11(13(10-15)18-2)14-19(16,17)9-8-12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3
InChIKeyUPXBRYIWKGTJAE-UHFFFAOYSA-N
XLogP1.26
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-(2-phenylethylsulfonylamino)butanoic acid
CID 113415931
N-(1-hydroxy-4-methylpentan-3-yl)-2-phenylethanesulfonamide
CID 103697877
1-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)methanesulfonamide
CID 106162657
2-(3-aminophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)ethanesulfonamide
CID 106153272
N-(1-chloropropan-2-yl)-2-phenylethanesulfonamide
CID 80688482
(2R,3R)-3-hydroxy-2-(2-phenylethylsulfonylamino)butanoic acid
CID 11748178
(2S,3R)-3-hydroxy-2-(2-phenylethylsulfonylamino)butanoic acid
CID 10891492
N-(2-hydroxypropyl)-2-phenylethanesulfonamide
CID 43502342
3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)sulfamoyl]-2-methylbenzoic acid
CID 106156096
3-bromo-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 113340729
5-[(4-hydroxy-3-methylsulfanylbutan-2-yl)sulfamoyl]thiophene-2-carboxylic acid
CID 106156119
N-(3-hydroxy-2,2,4-trimethylpentyl)-2-phenylethanesulfonamide
CID 109379684

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-phenylethanesulfonamide?
The IUPAC name of N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-phenylethanesulfonamide (CID 103912589) is N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-phenylethanesulfonamide.
What is the SMILES notation for N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-phenylethanesulfonamide?
The canonical SMILES for N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-phenylethanesulfonamide is CSC(CO)C(C)NS(=O)(=O)CCc1ccccc1.
What is the InChIKey of N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-phenylethanesulfonamide?
The InChIKey is UPXBRYIWKGTJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S2/c1-11(13(10-15)18-2)14-19(16,17)9-8-12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3.
What are the key properties of N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-phenylethanesulfonamide?
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-phenylethanesulfonamide has a molecular weight of 303.45 g/mol, XLogP of 1.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-phenylethanesulfonamide is sourced from PubChem (CID 103912589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).