4-[1-[(6-tert-butylsulfonyl-3-pyridinyl)amino]ethyl]benzonitrile

C18H21N3O2S — CID 133373799

IUPAC4-[1-[(6-tert-butylsulfonyl-3-pyridinyl)amino]ethyl]benzonitrile
SMILESCC(Nc1ccc(S(=O)(=O)C(C)(C)C)nc1)c1ccc(C#N)cc1
InChIInChI=1S/C18H21N3O2S/c1-13(15-7-5-14(11-19)6-8-15)21-16-9-10-17(20-12-16)24(22,23)18(2,3)4/h5-10,12-13,21H,1-4H3
InChIKeyWZXKOYIRMYZRLJ-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.70
Rot. Bonds4

About 4-[1-[(6-tert-butylsulfonyl-3-pyridinyl)amino]ethyl]benzonitrile

4-[1-[(6-tert-butylsulfonyl-3-pyridinyl)amino]ethyl]benzonitrile (PubChem CID 133373799) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 4-[1-[(6-tert-butylsulfonyl-3-pyridinyl)amino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[(6-tert-butylsulfonyl-3-pyridinyl)amino]ethyl]benzonitrile
PubChem CID133373799
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name4-[1-[(6-tert-butylsulfonyl-3-pyridinyl)amino]ethyl]benzonitrile
SMILESCC(Nc1ccc(S(=O)(=O)C(C)(C)C)nc1)c1ccc(C#N)cc1
InChIInChI=1S/C18H21N3O2S/c1-13(15-7-5-14(11-19)6-8-15)21-16-9-10-17(20-12-16)24(22,23)18(2,3)4/h5-10,12-13,21H,1-4H3
InChIKeyWZXKOYIRMYZRLJ-UHFFFAOYSA-N
XLogP3.70
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-(4-cyanoanilino)ethyl]benzonitrile
CID 43195294
4-[1-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]benzonitrile
CID 82795079
4-[1-[[6-(dimethylamino)-3-pyridinyl]amino]ethyl]benzonitrile
CID 43690575
4-[1-(4-aminophenyl)ethylamino]benzonitrile
CID 60869452
4-[1-(1H-pyrazol-4-ylamino)ethyl]benzonitrile
CID 43540037
6-[[(1S)-1-(4-cyanophenyl)ethyl]amino]pyridine-3-carbonitrile
CID 93318179
4-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]benzonitrile
CID 43675232
2-[(6-tert-butylsulfonyl-3-pyridinyl)amino]-N-(2-methylpropyl)acetamide
CID 133360538
4-[1-(3,5-dimethoxyanilino)ethyl]benzonitrile
CID 43192810
3-[(6-tert-butylsulfonyl-3-pyridinyl)amino]-1-phenylbutan-2-ol
CID 133400244
4-[1-(naphthalen-2-ylamino)ethyl]benzonitrile
CID 43680303
4-[1-[(1-ethylpyrazol-4-yl)amino]ethyl]benzonitrile
CID 43543489

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(6-tert-butylsulfonyl-3-pyridinyl)amino]ethyl]benzonitrile?
The IUPAC name of 4-[1-[(6-tert-butylsulfonyl-3-pyridinyl)amino]ethyl]benzonitrile (CID 133373799) is 4-[1-[(6-tert-butylsulfonyl-3-pyridinyl)amino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-[(6-tert-butylsulfonyl-3-pyridinyl)amino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-[(6-tert-butylsulfonyl-3-pyridinyl)amino]ethyl]benzonitrile is CC(Nc1ccc(S(=O)(=O)C(C)(C)C)nc1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-[(6-tert-butylsulfonyl-3-pyridinyl)amino]ethyl]benzonitrile?
The InChIKey is WZXKOYIRMYZRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-13(15-7-5-14(11-19)6-8-15)21-16-9-10-17(20-12-16)24(22,23)18(2,3)4/h5-10,12-13,21H,1-4H3.
What are the key properties of 4-[1-[(6-tert-butylsulfonyl-3-pyridinyl)amino]ethyl]benzonitrile?
4-[1-[(6-tert-butylsulfonyl-3-pyridinyl)amino]ethyl]benzonitrile has a molecular weight of 343.45 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(6-tert-butylsulfonyl-3-pyridinyl)amino]ethyl]benzonitrile is sourced from PubChem (CID 133373799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).