3-chloro-4-[3-[(2-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile

C17H16ClN3O3S — CID 128998573

IUPAC3-chloro-4-[3-[(2-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESCc1ncccc1OC1CCN(S(=O)(=O)c2ccc(C#N)cc2Cl)C1
InChIInChI=1S/C17H16ClN3O3S/c1-12-16(3-2-7-20-12)24-14-6-8-21(11-14)25(22,23)17-5-4-13(10-19)9-15(17)18/h2-5,7,9,14H,6,8,11H2,1H3
InChIKeySZUYCJFXIPRJGE-UHFFFAOYSA-N
MW377.85 g/mol
LogP2.76
Rot. Bonds4

About 3-chloro-4-[3-[(2-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile

3-chloro-4-[3-[(2-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile (PubChem CID 128998573) has the molecular formula C17H16ClN3O3S and a molecular weight of 377.85 g/mol. Its IUPAC name is 3-chloro-4-[3-[(2-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-chloro-4-[3-[(2-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile
PubChem CID128998573
Molecular FormulaC17H16ClN3O3S
Molecular Weight377.85 g/mol
Exact Mass377.06
IUPAC Name3-chloro-4-[3-[(2-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESCc1ncccc1OC1CCN(S(=O)(=O)c2ccc(C#N)cc2Cl)C1
InChIInChI=1S/C17H16ClN3O3S/c1-12-16(3-2-7-20-12)24-14-6-8-21(11-14)25(22,23)17-5-4-13(10-19)9-15(17)18/h2-5,7,9,14H,6,8,11H2,1H3
InChIKeySZUYCJFXIPRJGE-UHFFFAOYSA-N
XLogP2.76
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-3-[(3S)-3-[(2-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile
CID 129337794
5-chloro-3-[(3S)-3-[(2-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylpyridin-2-amine
CID 129328651
4-chloro-3-(3-methoxypyrrolidin-1-yl)sulfonylbenzonitrile
CID 103533540
2-methyl-3-[1-(3-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]oxypyridine
CID 128998572
2-methyl-3-[(3R)-1-(3-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]oxypyridine
CID 129337329
3-[(3S)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]oxy-2-methylpyridine
CID 129338982
3-chloro-4-(4-propan-2-ylpiperidin-1-yl)sulfonylbenzonitrile
CID 58394684
3-chloro-4-[4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 120875104
1,3-dimethyl-5-[3-[(2-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylpyrazolo[5,4-b]pyridine
CID 128999371
1-(2-chloro-4-cyanophenyl)sulfonylpyrrolidine-3-carboxamide
CID 103989366
3-chloro-4-(2-methylthiomorpholin-4-yl)sulfonylbenzonitrile
CID 103989359
2-methyl-3-[(3R)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxypyridine
CID 129329420

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3-[(2-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3-chloro-4-[3-[(2-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile (CID 128998573) is 3-chloro-4-[3-[(2-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-chloro-4-[3-[(2-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-chloro-4-[3-[(2-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile is Cc1ncccc1OC1CCN(S(=O)(=O)c2ccc(C#N)cc2Cl)C1.
What is the InChIKey of 3-chloro-4-[3-[(2-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile?
The InChIKey is SZUYCJFXIPRJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3S/c1-12-16(3-2-7-20-12)24-14-6-8-21(11-14)25(22,23)17-5-4-13(10-19)9-15(17)18/h2-5,7,9,14H,6,8,11H2,1H3.
What are the key properties of 3-chloro-4-[3-[(2-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile?
3-chloro-4-[3-[(2-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile has a molecular weight of 377.85 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[3-[(2-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 128998573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).