4-[1-(benzenesulfonyl)-3-ethyl-2-hydroxypent-4-ynyl]benzonitrile

C20H19NO3S — CID 89119053

IUPAC4-[1-(benzenesulfonyl)-3-ethyl-2-hydroxypent-4-ynyl]benzonitrile
SMILESC#CC(CC)C(O)C(c1ccc(C#N)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H19NO3S/c1-3-16(4-2)19(22)20(17-12-10-15(14-21)11-13-17)25(23,24)18-8-6-5-7-9-18/h1,5-13,16,19-20,22H,4H2,2H3
InChIKeyIMYXUOJBNGAQCW-UHFFFAOYSA-N
MW353.44 g/mol
LogP3.09
Rot. Bonds6

About 4-[1-(benzenesulfonyl)-3-ethyl-2-hydroxypent-4-ynyl]benzonitrile

4-[1-(benzenesulfonyl)-3-ethyl-2-hydroxypent-4-ynyl]benzonitrile (PubChem CID 89119053) has the molecular formula C20H19NO3S and a molecular weight of 353.44 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-3-ethyl-2-hydroxypent-4-ynyl]benzonitrile.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-3-ethyl-2-hydroxypent-4-ynyl]benzonitrile
PubChem CID89119053
Molecular FormulaC20H19NO3S
Molecular Weight353.44 g/mol
Exact Mass353.11
IUPAC Name4-[1-(benzenesulfonyl)-3-ethyl-2-hydroxypent-4-ynyl]benzonitrile
SMILESC#CC(CC)C(O)C(c1ccc(C#N)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H19NO3S/c1-3-16(4-2)19(22)20(17-12-10-15(14-21)11-13-17)25(23,24)18-8-6-5-7-9-18/h1,5-13,16,19-20,22H,4H2,2H3
InChIKeyIMYXUOJBNGAQCW-UHFFFAOYSA-N
XLogP3.09
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-1-(benzenesulfonyl)pent-3-enyl]benzonitrile
CID 100939626
1-(benzenesulfonyl)-1-(4-methoxyphenyl)pent-4-yn-2-ol;3-(2-hydroxy-1-methylsulfonylpent-4-ynyl)benzonitrile
CID 123305757
4-[1-(4-cyanophenyl)propyl]benzonitrile
CID 143564661
tert-butyl N-[(R)-benzenesulfonyl-(4-cyanophenyl)methyl]carbamate
CID 124581087
2-(benzenesulfonyl)pentan-3-ol
CID 62918399
2-(benzenesulfonyl)-2-(4-methylphenyl)acetonitrile
CID 10400985
(3S)-3-(4-cyanophenyl)pentanoic acid
CID 46932273
3-[benzenesulfonyl(methylsulfanyl)methyl]benzonitrile
CID 10968696
(2S)-2-(4-cyanophenyl)propanoic acid
CID 70308713
[(2S)-1-[1-(4-cyanophenyl)ethylsulfonyl]butan-2-yl]carbamic acid
CID 68536703
4-(3-oxopentan-2-yl)benzonitrile
CID 137429446
4-[(1R)-1-phenylethyl]benzonitrile
CID 118361850

Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-3-ethyl-2-hydroxypent-4-ynyl]benzonitrile?
The IUPAC name of 4-[1-(benzenesulfonyl)-3-ethyl-2-hydroxypent-4-ynyl]benzonitrile (CID 89119053) is 4-[1-(benzenesulfonyl)-3-ethyl-2-hydroxypent-4-ynyl]benzonitrile.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-3-ethyl-2-hydroxypent-4-ynyl]benzonitrile?
The canonical SMILES for 4-[1-(benzenesulfonyl)-3-ethyl-2-hydroxypent-4-ynyl]benzonitrile is C#CC(CC)C(O)C(c1ccc(C#N)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[1-(benzenesulfonyl)-3-ethyl-2-hydroxypent-4-ynyl]benzonitrile?
The InChIKey is IMYXUOJBNGAQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3S/c1-3-16(4-2)19(22)20(17-12-10-15(14-21)11-13-17)25(23,24)18-8-6-5-7-9-18/h1,5-13,16,19-20,22H,4H2,2H3.
What are the key properties of 4-[1-(benzenesulfonyl)-3-ethyl-2-hydroxypent-4-ynyl]benzonitrile?
4-[1-(benzenesulfonyl)-3-ethyl-2-hydroxypent-4-ynyl]benzonitrile has a molecular weight of 353.44 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)-3-ethyl-2-hydroxypent-4-ynyl]benzonitrile is sourced from PubChem (CID 89119053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).