4-[2-(2,3,3-trimethylbutylamino)ethylsulfonyl]benzonitrile

C16H24N2O2S — CID 83142179

IUPAC4-[2-(2,3,3-trimethylbutylamino)ethylsulfonyl]benzonitrile
SMILESCC(CNCCS(=O)(=O)c1ccc(C#N)cc1)C(C)(C)C
InChIInChI=1S/C16H24N2O2S/c1-13(16(2,3)4)12-18-9-10-21(19,20)15-7-5-14(11-17)6-8-15/h5-8,13,18H,9-10,12H2,1-4H3
InChIKeyXYUPXQQVDNFDCY-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.60
Rot. Bonds6

About 4-[2-(2,3,3-trimethylbutylamino)ethylsulfonyl]benzonitrile

4-[2-(2,3,3-trimethylbutylamino)ethylsulfonyl]benzonitrile (PubChem CID 83142179) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 4-[2-(2,3,3-trimethylbutylamino)ethylsulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(2,3,3-trimethylbutylamino)ethylsulfonyl]benzonitrile
PubChem CID83142179
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name4-[2-(2,3,3-trimethylbutylamino)ethylsulfonyl]benzonitrile
SMILESCC(CNCCS(=O)(=O)c1ccc(C#N)cc1)C(C)(C)C
InChIInChI=1S/C16H24N2O2S/c1-13(16(2,3)4)12-18-9-10-21(19,20)15-7-5-14(11-17)6-8-15/h5-8,13,18H,9-10,12H2,1-4H3
InChIKeyXYUPXQQVDNFDCY-UHFFFAOYSA-N
XLogP2.60
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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4-[2-[(1,3-dimethylpyrazol-4-yl)amino]ethylsulfonyl]benzonitrile
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3-[2-(3-methylbutylamino)ethylsulfonyl]benzonitrile
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4-(2-pentan-2-yloxyethylsulfonyl)benzonitrile
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CID 79612805

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3,3-trimethylbutylamino)ethylsulfonyl]benzonitrile?
The IUPAC name of 4-[2-(2,3,3-trimethylbutylamino)ethylsulfonyl]benzonitrile (CID 83142179) is 4-[2-(2,3,3-trimethylbutylamino)ethylsulfonyl]benzonitrile.
What is the SMILES notation for 4-[2-(2,3,3-trimethylbutylamino)ethylsulfonyl]benzonitrile?
The canonical SMILES for 4-[2-(2,3,3-trimethylbutylamino)ethylsulfonyl]benzonitrile is CC(CNCCS(=O)(=O)c1ccc(C#N)cc1)C(C)(C)C.
What is the InChIKey of 4-[2-(2,3,3-trimethylbutylamino)ethylsulfonyl]benzonitrile?
The InChIKey is XYUPXQQVDNFDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-13(16(2,3)4)12-18-9-10-21(19,20)15-7-5-14(11-17)6-8-15/h5-8,13,18H,9-10,12H2,1-4H3.
What are the key properties of 4-[2-(2,3,3-trimethylbutylamino)ethylsulfonyl]benzonitrile?
4-[2-(2,3,3-trimethylbutylamino)ethylsulfonyl]benzonitrile has a molecular weight of 308.45 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3,3-trimethylbutylamino)ethylsulfonyl]benzonitrile is sourced from PubChem (CID 83142179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).