N-[(1S,2R)-2-ethenyl-1-phenylhexyl]-4-methylbenzenesulfonamide

C21H27NO2S — CID 5461273

IUPACN-[(1S,2R)-2-ethenyl-1-phenylhexyl]-4-methylbenzenesulfonamide
SMILESC=C[C@@H](CCCC)[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C21H27NO2S/c1-4-6-10-18(5-2)21(19-11-8-7-9-12-19)22-25(23,24)20-15-13-17(3)14-16-20/h5,7-9,11-16,18,21-22H,2,4,6,10H2,1,3H3/t18-,21-/m0/s1
InChIKeyQGRLNNVRHZJIAA-RXVVDRJESA-N
MW357.52 g/mol
LogP5.01
Rot. Bonds9

About N-[(1S,2R)-2-ethenyl-1-phenylhexyl]-4-methylbenzenesulfonamide

N-[(1S,2R)-2-ethenyl-1-phenylhexyl]-4-methylbenzenesulfonamide (PubChem CID 5461273) has the molecular formula C21H27NO2S and a molecular weight of 357.52 g/mol. Its IUPAC name is N-[(1S,2R)-2-ethenyl-1-phenylhexyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-ethenyl-1-phenylhexyl]-4-methylbenzenesulfonamide
PubChem CID5461273
Molecular FormulaC21H27NO2S
Molecular Weight357.52 g/mol
Exact Mass357.18
IUPAC NameN-[(1S,2R)-2-ethenyl-1-phenylhexyl]-4-methylbenzenesulfonamide
SMILESC=C[C@@H](CCCC)[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C21H27NO2S/c1-4-6-10-18(5-2)21(19-11-8-7-9-12-19)22-25(23,24)20-15-13-17(3)14-16-20/h5,7-9,11-16,18,21-22H,2,4,6,10H2,1,3H3/t18-,21-/m0/s1
InChIKeyQGRLNNVRHZJIAA-RXVVDRJESA-N
XLogP5.01
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.52
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S,2S)-2-formyl-1-phenylpentyl]-4-methylbenzenesulfonamide
CID 102510095
N-(3-ethenyl-1,1,1-trifluoroheptan-2-yl)-4-methylbenzenesulfonamide
CID 10497984
4-methyl-N-[(1R,2R)-2-methyl-1-(4-methylphenyl)but-3-enyl]benzenesulfonamide
CID 100938085
N-[(1S,2R)-2-(hydroxymethyl)-1-phenylpent-4-enyl]-4-methylbenzenesulfonamide
CID 139048254
4-methyl-N-[(1R,2S)-2-methylsulfanyl-1,2-diphenylethyl]benzenesulfonamide
CID 10971332
4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]benzenesulfonamide
CID 71425019
4-methyl-N-[(5R)-non-1-en-5-yl]benzenesulfonamide
CID 42632338
N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-4-methylbenzenesulfonamide
CID 101415402
N-(2-amino-1,2-diphenylethyl)-4-methylbenzenesulfonamide;hydrochloride
CID 75110683
N-[(1R,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide;hydrochloride
CID 45357622
ethyl 2-[benzenesulfonamido(phenyl)methyl]but-3-enoate
CID 11279844
N-[(1S)-2,2-dimethoxy-1-phenylethyl]-4-methylbenzenesulfonamide
CID 101203373

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-ethenyl-1-phenylhexyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1S,2R)-2-ethenyl-1-phenylhexyl]-4-methylbenzenesulfonamide (CID 5461273) is N-[(1S,2R)-2-ethenyl-1-phenylhexyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1S,2R)-2-ethenyl-1-phenylhexyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1S,2R)-2-ethenyl-1-phenylhexyl]-4-methylbenzenesulfonamide is C=C[C@@H](CCCC)[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of N-[(1S,2R)-2-ethenyl-1-phenylhexyl]-4-methylbenzenesulfonamide?
The InChIKey is QGRLNNVRHZJIAA-RXVVDRJESA-N. The full InChI is InChI=1S/C21H27NO2S/c1-4-6-10-18(5-2)21(19-11-8-7-9-12-19)22-25(23,24)20-15-13-17(3)14-16-20/h5,7-9,11-16,18,21-22H,2,4,6,10H2,1,3H3/t18-,21-/m0/s1.
What are the key properties of N-[(1S,2R)-2-ethenyl-1-phenylhexyl]-4-methylbenzenesulfonamide?
N-[(1S,2R)-2-ethenyl-1-phenylhexyl]-4-methylbenzenesulfonamide has a molecular weight of 357.52 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-ethenyl-1-phenylhexyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 5461273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).