N-[(1S,2R)-2-(hydroxymethyl)-1-phenylpent-4-enyl]-4-methylbenzenesulfonamide

C19H23NO3S — CID 139048254

IUPACN-[(1S,2R)-2-(hydroxymethyl)-1-phenylpent-4-enyl]-4-methylbenzenesulfonamide
SMILESC=CC[C@@H](CO)[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C19H23NO3S/c1-3-7-17(14-21)19(16-8-5-4-6-9-16)20-24(22,23)18-12-10-15(2)11-13-18/h3-6,8-13,17,19-21H,1,7,14H2,2H3/t17-,19+/m0/s1
InChIKeyZKBHPBBVGBLNAZ-PKOBYXMFSA-N
MW345.46 g/mol
LogP3.20
Rot. Bonds8

About N-[(1S,2R)-2-(hydroxymethyl)-1-phenylpent-4-enyl]-4-methylbenzenesulfonamide

N-[(1S,2R)-2-(hydroxymethyl)-1-phenylpent-4-enyl]-4-methylbenzenesulfonamide (PubChem CID 139048254) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is N-[(1S,2R)-2-(hydroxymethyl)-1-phenylpent-4-enyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-(hydroxymethyl)-1-phenylpent-4-enyl]-4-methylbenzenesulfonamide
PubChem CID139048254
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC NameN-[(1S,2R)-2-(hydroxymethyl)-1-phenylpent-4-enyl]-4-methylbenzenesulfonamide
SMILESC=CC[C@@H](CO)[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C19H23NO3S/c1-3-7-17(14-21)19(16-8-5-4-6-9-16)20-24(22,23)18-12-10-15(2)11-13-18/h3-6,8-13,17,19-21H,1,7,14H2,2H3/t17-,19+/m0/s1
InChIKeyZKBHPBBVGBLNAZ-PKOBYXMFSA-N
XLogP3.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.20
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-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-4-methylbenzenesulfonamide
CID 101415402
(2R,3S)-2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 10991221
4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]benzenesulfonamide
CID 71425019
N-[(1S,2R)-2-ethenyl-1-phenylhexyl]-4-methylbenzenesulfonamide
CID 5461273
4-methyl-N-[(2S)-1-phenylpent-4-en-2-yl]benzenesulfonamide
CID 45102183
N-[(1R,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide;hydrochloride
CID 45357622
N-(2-amino-1,2-diphenylethyl)-4-methylbenzenesulfonamide;hydrochloride
CID 75110683
4-methyl-N-[(1R,2R)-2-methyl-1-(4-methylphenyl)but-3-enyl]benzenesulfonamide
CID 100938085
4-methyl-N-[1-(3-methylphenyl)but-3-enyl]benzenesulfonamide
CID 139241352
N-[(1S)-2,2-dimethoxy-1-phenylethyl]-4-methylbenzenesulfonamide
CID 101203373
methyl 3-methyl-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]butanoate
CID 101247522
N-[(1S,2S)-2-formyl-1-phenylpentyl]-4-methylbenzenesulfonamide
CID 102510095

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-(hydroxymethyl)-1-phenylpent-4-enyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1S,2R)-2-(hydroxymethyl)-1-phenylpent-4-enyl]-4-methylbenzenesulfonamide (CID 139048254) is N-[(1S,2R)-2-(hydroxymethyl)-1-phenylpent-4-enyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1S,2R)-2-(hydroxymethyl)-1-phenylpent-4-enyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1S,2R)-2-(hydroxymethyl)-1-phenylpent-4-enyl]-4-methylbenzenesulfonamide is C=CC[C@@H](CO)[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of N-[(1S,2R)-2-(hydroxymethyl)-1-phenylpent-4-enyl]-4-methylbenzenesulfonamide?
The InChIKey is ZKBHPBBVGBLNAZ-PKOBYXMFSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-3-7-17(14-21)19(16-8-5-4-6-9-16)20-24(22,23)18-12-10-15(2)11-13-18/h3-6,8-13,17,19-21H,1,7,14H2,2H3/t17-,19+/m0/s1.
What are the key properties of N-[(1S,2R)-2-(hydroxymethyl)-1-phenylpent-4-enyl]-4-methylbenzenesulfonamide?
N-[(1S,2R)-2-(hydroxymethyl)-1-phenylpent-4-enyl]-4-methylbenzenesulfonamide has a molecular weight of 345.46 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-(hydroxymethyl)-1-phenylpent-4-enyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 139048254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).