4-[6-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2-pyridinyl]benzonitrile

C18H20N4O2S — CID 58211029

IUPAC4-[6-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2-pyridinyl]benzonitrile
SMILESCN(C)C1CCN(S(=O)(=O)c2cccc(-c3ccc(C#N)cc3)n2)C1
InChIInChI=1S/C18H20N4O2S/c1-21(2)16-10-11-22(13-16)25(23,24)18-5-3-4-17(20-18)15-8-6-14(12-19)7-9-15/h3-9,16H,10-11,13H2,1-2H3
InChIKeySVYOMVHROVSULW-UHFFFAOYSA-N
MW356.45 g/mol
LogP1.94
Rot. Bonds4

About 4-[6-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2-pyridinyl]benzonitrile

4-[6-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2-pyridinyl]benzonitrile (PubChem CID 58211029) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 4-[6-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-[6-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2-pyridinyl]benzonitrile
PubChem CID58211029
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name4-[6-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2-pyridinyl]benzonitrile
SMILESCN(C)C1CCN(S(=O)(=O)c2cccc(-c3ccc(C#N)cc3)n2)C1
InChIInChI=1S/C18H20N4O2S/c1-21(2)16-10-11-22(13-16)25(23,24)18-5-3-4-17(20-18)15-8-6-14(12-19)7-9-15/h3-9,16H,10-11,13H2,1-2H3
InChIKeySVYOMVHROVSULW-UHFFFAOYSA-N
XLogP1.94
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2-pyridinyl]benzonitrile?
The IUPAC name of 4-[6-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2-pyridinyl]benzonitrile (CID 58211029) is 4-[6-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2-pyridinyl]benzonitrile.
What is the SMILES notation for 4-[6-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2-pyridinyl]benzonitrile?
The canonical SMILES for 4-[6-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2-pyridinyl]benzonitrile is CN(C)C1CCN(S(=O)(=O)c2cccc(-c3ccc(C#N)cc3)n2)C1.
What is the InChIKey of 4-[6-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2-pyridinyl]benzonitrile?
The InChIKey is SVYOMVHROVSULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-21(2)16-10-11-22(13-16)25(23,24)18-5-3-4-17(20-18)15-8-6-14(12-19)7-9-15/h3-9,16H,10-11,13H2,1-2H3.
What are the key properties of 4-[6-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2-pyridinyl]benzonitrile?
4-[6-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2-pyridinyl]benzonitrile has a molecular weight of 356.45 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2-pyridinyl]benzonitrile is sourced from PubChem (CID 58211029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).