N-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]but-3-ene-1-sulfonamide

C13H19NO3S — CID 97239390

IUPACN-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]but-3-ene-1-sulfonamide
SMILESC=CCCS(=O)(=O)NC[C@H](O)c1ccccc1C
InChIInChI=1S/C13H19NO3S/c1-3-4-9-18(16,17)14-10-13(15)12-8-6-5-7-11(12)2/h3,5-8,13-15H,1,4,9-10H2,2H3/t13-/m0/s1
InChIKeyXBBKSGZYIGXOAR-ZDUSSCGKSA-N
MW269.37 g/mol
LogP1.52
Rot. Bonds7

About N-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]but-3-ene-1-sulfonamide

N-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]but-3-ene-1-sulfonamide (PubChem CID 97239390) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is N-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]but-3-ene-1-sulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]but-3-ene-1-sulfonamide
PubChem CID97239390
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC NameN-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]but-3-ene-1-sulfonamide
SMILESC=CCCS(=O)(=O)NC[C@H](O)c1ccccc1C
InChIInChI=1S/C13H19NO3S/c1-3-4-9-18(16,17)14-10-13(15)12-8-6-5-7-11(12)2/h3,5-8,13-15H,1,4,9-10H2,2H3/t13-/m0/s1
InChIKeyXBBKSGZYIGXOAR-ZDUSSCGKSA-N
XLogP1.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-Hydroxy-2-phenyl-ethyl)-4-methyl-benzenesulfonamide
CID 2812775
Benzenemethanol, alpha-(((1,1-dimethylethyl)amino)methyl)-, methanesulfonate (salt)
CID 3055255
N-(2-hydroxy-2-phenylethyl)dodecane-1-sulfonamide
CID 71451220
N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]dodecane-1-sulfonamide
CID 71458408
N-[2-hydroxy-2-(4-methylphenyl)ethyl]dodecane-1-sulfonamide
CID 71460250
N-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-1-phenylmethanesulfonamide
CID 21426687
N-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]propane-1-sulfonamide
CID 44270986
Benzenemethanol, alpha-(aminomethyl)-, sulfate (salt)
CID 3039588
2-Amino-1-(4-methanesulfonylphenyl)ethan-1-ol
CID 49757562
2-Amino-1-[4-(ethanesulfonyl)phenyl]ethan-1-ol
CID 82494929
6-amino-3-methylsulfonyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
CID 44324249
N-(2-hydroxy-3-phenylpropyl)-1-(m-tolyl)methanesulfonamide
CID 56765290

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]but-3-ene-1-sulfonamide?
The IUPAC name of N-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]but-3-ene-1-sulfonamide (CID 97239390) is N-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]but-3-ene-1-sulfonamide.
What is the SMILES notation for N-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]but-3-ene-1-sulfonamide?
The canonical SMILES for N-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]but-3-ene-1-sulfonamide is C=CCCS(=O)(=O)NC[C@H](O)c1ccccc1C.
What is the InChIKey of N-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]but-3-ene-1-sulfonamide?
The InChIKey is XBBKSGZYIGXOAR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-3-4-9-18(16,17)14-10-13(15)12-8-6-5-7-11(12)2/h3,5-8,13-15H,1,4,9-10H2,2H3/t13-/m0/s1.
What are the key properties of N-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]but-3-ene-1-sulfonamide?
N-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]but-3-ene-1-sulfonamide has a molecular weight of 269.37 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]but-3-ene-1-sulfonamide is sourced from PubChem (CID 97239390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).