4-(2-pentan-2-yloxyethylsulfonyl)benzonitrile

C14H19NO3S — CID 102981728

IUPAC4-(2-pentan-2-yloxyethylsulfonyl)benzonitrile
SMILESCCCC(C)OCCS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C14H19NO3S/c1-3-4-12(2)18-9-10-19(16,17)14-7-5-13(11-15)6-8-14/h5-8,12H,3-4,9-10H2,1-2H3
InChIKeyRHLNHCMJCFNOMB-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.54
Rot. Bonds7

About 4-(2-pentan-2-yloxyethylsulfonyl)benzonitrile

4-(2-pentan-2-yloxyethylsulfonyl)benzonitrile (PubChem CID 102981728) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 4-(2-pentan-2-yloxyethylsulfonyl)benzonitrile.

Molecular Properties

Compound Name4-(2-pentan-2-yloxyethylsulfonyl)benzonitrile
PubChem CID102981728
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name4-(2-pentan-2-yloxyethylsulfonyl)benzonitrile
SMILESCCCC(C)OCCS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C14H19NO3S/c1-3-4-12(2)18-9-10-19(16,17)14-7-5-13(11-15)6-8-14/h5-8,12H,3-4,9-10H2,1-2H3
InChIKeyRHLNHCMJCFNOMB-UHFFFAOYSA-N
XLogP2.54
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(5-methylhexan-2-ylamino)ethylsulfonyl]benzonitrile
CID 79591977
4-[2-[ethyl(methyl)amino]ethylsulfonyl]benzonitrile
CID 79506486
4-[2-[butyl(methyl)amino]ethylsulfonyl]benzonitrile
CID 79506880
4-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]ethylsulfonyl]benzonitrile
CID 79671885
4-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzonitrile
CID 106201576
4-[2-(2,3,3-trimethylbutylamino)ethylsulfonyl]benzonitrile
CID 83142179
4-[2-[1-(dimethylamino)propan-2-ylamino]ethylsulfonyl]benzonitrile
CID 82938564
methyl 3-[2-(4-cyanophenyl)sulfonylethylsulfanyl]-2-methylpropanoate
CID 79612805
ethyl 4-cyanobenzenesulfonate
CID 10878452
4-[2-[1-cyclopropylethyl(methyl)amino]ethylsulfonyl]benzonitrile
CID 79506980
pentan-2-yl benzenesulfonate
CID 89440209
N-(1-aminopropan-2-yl)-4-cyano-N-methylbenzenesulfonamide;hydrochloride
CID 119982419

Frequently Asked Questions

What is the IUPAC name of 4-(2-pentan-2-yloxyethylsulfonyl)benzonitrile?
The IUPAC name of 4-(2-pentan-2-yloxyethylsulfonyl)benzonitrile (CID 102981728) is 4-(2-pentan-2-yloxyethylsulfonyl)benzonitrile.
What is the SMILES notation for 4-(2-pentan-2-yloxyethylsulfonyl)benzonitrile?
The canonical SMILES for 4-(2-pentan-2-yloxyethylsulfonyl)benzonitrile is CCCC(C)OCCS(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-(2-pentan-2-yloxyethylsulfonyl)benzonitrile?
The InChIKey is RHLNHCMJCFNOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-3-4-12(2)18-9-10-19(16,17)14-7-5-13(11-15)6-8-14/h5-8,12H,3-4,9-10H2,1-2H3.
What are the key properties of 4-(2-pentan-2-yloxyethylsulfonyl)benzonitrile?
4-(2-pentan-2-yloxyethylsulfonyl)benzonitrile has a molecular weight of 281.38 g/mol, XLogP of 2.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-pentan-2-yloxyethylsulfonyl)benzonitrile is sourced from PubChem (CID 102981728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).