2-(benzenesulfonyl)-3-propan-2-ylheptanenitrile

C16H23NO2S — CID 101129589

IUPAC2-(benzenesulfonyl)-3-propan-2-ylheptanenitrile
SMILESCCCCC(C(C)C)C(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H23NO2S/c1-4-5-11-15(13(2)3)16(12-17)20(18,19)14-9-7-6-8-10-14/h6-10,13,15-16H,4-5,11H2,1-3H3
InChIKeyCQAQHNVSQCHCRF-UHFFFAOYSA-N
MW293.43 g/mol
LogP3.81
Rot. Bonds7

About 2-(benzenesulfonyl)-3-propan-2-ylheptanenitrile

2-(benzenesulfonyl)-3-propan-2-ylheptanenitrile (PubChem CID 101129589) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3-propan-2-ylheptanenitrile.

Molecular Properties

Compound Name2-(benzenesulfonyl)-3-propan-2-ylheptanenitrile
PubChem CID101129589
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name2-(benzenesulfonyl)-3-propan-2-ylheptanenitrile
SMILESCCCCC(C(C)C)C(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H23NO2S/c1-4-5-11-15(13(2)3)16(12-17)20(18,19)14-9-7-6-8-10-14/h6-10,13,15-16H,4-5,11H2,1-3H3
InChIKeyCQAQHNVSQCHCRF-UHFFFAOYSA-N
XLogP3.81
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-dodecylphenyl)sulfonyl-2-phenylacetonitrile
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[(9S)-9-methyltridecyl]sulfonylbenzene
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2-(benzenesulfonyl)propanedinitrile;propanedinitrile
CID 91131130
2-(benzenesulfonyl)hept-6-enenitrile
CID 10243798
2-(benzenesulfonyl)-4-phenylbutanenitrile
CID 14942023
2-(benzenesulfonyl)heptan-3-yl 4-methylbenzenesulfonate
CID 12776927
(2R)-2-(benzenesulfonyl)-2-(3-pentoxyquinoxalin-2-yl)acetonitrile
CID 2305760
2-(benzenesulfonyl)hex-5-enenitrile
CID 10263483
heptan-3-yl benzenesulfonate
CID 89440387
decan-5-yl benzenesulfonate
CID 174435902
2-(benzenesulfonyl)-2-(3-octoxyquinoxalin-2-yl)acetonitrile
CID 3591238

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-3-propan-2-ylheptanenitrile?
The IUPAC name of 2-(benzenesulfonyl)-3-propan-2-ylheptanenitrile (CID 101129589) is 2-(benzenesulfonyl)-3-propan-2-ylheptanenitrile.
What is the SMILES notation for 2-(benzenesulfonyl)-3-propan-2-ylheptanenitrile?
The canonical SMILES for 2-(benzenesulfonyl)-3-propan-2-ylheptanenitrile is CCCCC(C(C)C)C(C#N)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-3-propan-2-ylheptanenitrile?
The InChIKey is CQAQHNVSQCHCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-4-5-11-15(13(2)3)16(12-17)20(18,19)14-9-7-6-8-10-14/h6-10,13,15-16H,4-5,11H2,1-3H3.
What are the key properties of 2-(benzenesulfonyl)-3-propan-2-ylheptanenitrile?
2-(benzenesulfonyl)-3-propan-2-ylheptanenitrile has a molecular weight of 293.43 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-3-propan-2-ylheptanenitrile is sourced from PubChem (CID 101129589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).