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

C18H19N3O3S — CID 129337794

IUPAC4-methyl-3-[(3S)-3-[(2-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESCc1ccc(C#N)cc1S(=O)(=O)N1CC[C@H](Oc2cccnc2C)C1
InChIInChI=1S/C18H19N3O3S/c1-13-5-6-15(11-19)10-18(13)25(22,23)21-9-7-16(12-21)24-17-4-3-8-20-14(17)2/h3-6,8,10,16H,7,9,12H2,1-2H3/t16-/m0/s1
InChIKeySTZUKZNVWPOEIW-INIZCTEOSA-N
MW357.44 g/mol
LogP2.41
Rot. Bonds4

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

4-methyl-3-[(3S)-3-[(2-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile (PubChem CID 129337794) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is 4-methyl-3-[(3S)-3-[(2-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-methyl-3-[(3S)-3-[(2-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile
PubChem CID129337794
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name4-methyl-3-[(3S)-3-[(2-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESCc1ccc(C#N)cc1S(=O)(=O)N1CC[C@H](Oc2cccnc2C)C1
InChIInChI=1S/C18H19N3O3S/c1-13-5-6-15(11-19)10-18(13)25(22,23)21-9-7-16(12-21)24-17-4-3-8-20-14(17)2/h3-6,8,10,16H,7,9,12H2,1-2H3/t16-/m0/s1
InChIKeySTZUKZNVWPOEIW-INIZCTEOSA-N
XLogP2.41
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-4-[3-[(2-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile
CID 128998573
5-chloro-3-[(3S)-3-[(2-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylpyridin-2-amine
CID 129328651
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-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile
CID 115872288
4-chloro-3-(3-methoxypyrrolidin-1-yl)sulfonylbenzonitrile
CID 103533540
3-[1-(5-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]oxypyridazine
CID 90638526
3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile
CID 103896762
3-[(3S)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]oxy-2-methylpyridine
CID 129338982
1,3-dimethyl-5-[3-[(2-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylpyrazolo[5,4-b]pyridine
CID 128999371
3-(4-amino-3-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile;hydrochloride
CID 119984082
4-(3-pyridazin-3-yloxypyrrolidin-1-yl)sulfonylbenzonitrile
CID 91627303

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(3S)-3-[(2-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-methyl-3-[(3S)-3-[(2-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile (CID 129337794) is 4-methyl-3-[(3S)-3-[(2-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-methyl-3-[(3S)-3-[(2-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-methyl-3-[(3S)-3-[(2-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile is Cc1ccc(C#N)cc1S(=O)(=O)N1CC[C@H](Oc2cccnc2C)C1.
What is the InChIKey of 4-methyl-3-[(3S)-3-[(2-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile?
The InChIKey is STZUKZNVWPOEIW-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-13-5-6-15(11-19)10-18(13)25(22,23)21-9-7-16(12-21)24-17-4-3-8-20-14(17)2/h3-6,8,10,16H,7,9,12H2,1-2H3/t16-/m0/s1.
What are the key properties of 4-methyl-3-[(3S)-3-[(2-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile?
4-methyl-3-[(3S)-3-[(2-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile has a molecular weight of 357.44 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(3S)-3-[(2-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 129337794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).