3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyridine-2-carbonitrile

C15H19N3O2S — CID 106546619

IUPAC3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyridine-2-carbonitrile
SMILESCC(C)(C)C1=CCN(S(=O)(=O)c2cccnc2C#N)CC1
InChIInChI=1S/C15H19N3O2S/c1-15(2,3)12-6-9-18(10-7-12)21(19,20)14-5-4-8-17-13(14)11-16/h4-6,8H,7,9-10H2,1-3H3
InChIKeyPVTHCRVUNBQTHV-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.32
Rot. Bonds2

About 3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyridine-2-carbonitrile

3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyridine-2-carbonitrile (PubChem CID 106546619) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyridine-2-carbonitrile
PubChem CID106546619
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyridine-2-carbonitrile
SMILESCC(C)(C)C1=CCN(S(=O)(=O)c2cccnc2C#N)CC1
InChIInChI=1S/C15H19N3O2S/c1-15(2,3)12-6-9-18(10-7-12)21(19,20)14-5-4-8-17-13(14)11-16/h4-6,8H,7,9-10H2,1-3H3
InChIKeyPVTHCRVUNBQTHV-UHFFFAOYSA-N
XLogP2.32
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)pyridine-2-carbonitrile
CID 114460087
3-(4-acetylpiperazin-1-yl)sulfonylpyridine-2-carbonitrile
CID 106545073
3-(3,4-dimethylpiperidin-1-yl)sulfonylpyridine-2-carbonitrile
CID 106546645
4-tert-butyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine
CID 153307532
5-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-2-chloropyridine
CID 115774315
3-(2,3-dihydroindol-1-ylsulfonyl)pyridine-2-carbonitrile
CID 106545109
3-(2,6-dimethylpiperidin-1-yl)sulfonylpyridine-2-carbonitrile
CID 106595489
methyl 1-[(2-cyano-3-pyridinyl)sulfonyl]piperidine-3-carboxylate
CID 106545929
[4-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine
CID 114460479
3-(3,3-dimethylmorpholin-4-yl)sulfonylpyridine-2-carbonitrile
CID 106545672
3-(2-cyanopyrrolidin-1-yl)sulfonylpyridine-2-carbonitrile
CID 106595218
2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-4-chloroaniline
CID 114459734

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyridine-2-carbonitrile?
The IUPAC name of 3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyridine-2-carbonitrile (CID 106546619) is 3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyridine-2-carbonitrile is CC(C)(C)C1=CCN(S(=O)(=O)c2cccnc2C#N)CC1.
What is the InChIKey of 3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyridine-2-carbonitrile?
The InChIKey is PVTHCRVUNBQTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-15(2,3)12-6-9-18(10-7-12)21(19,20)14-5-4-8-17-13(14)11-16/h4-6,8H,7,9-10H2,1-3H3.
What are the key properties of 3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyridine-2-carbonitrile?
3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyridine-2-carbonitrile has a molecular weight of 305.40 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyridine-2-carbonitrile is sourced from PubChem (CID 106546619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).