3-[1-(3-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile

C16H15ClN4O3S — CID 90636786

IUPAC3-[1-(3-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CCC(Oc2nccnc2C#N)C1
InChIInChI=1S/C16H15ClN4O3S/c1-11-13(17)3-2-4-15(11)25(22,23)21-8-5-12(10-21)24-16-14(9-18)19-6-7-20-16/h2-4,6-7,12H,5,8,10H2,1H3
InChIKeyKLXFOGUXQCXYDU-UHFFFAOYSA-N
MW378.84 g/mol
LogP2.15
Rot. Bonds4

About 3-[1-(3-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile

3-[1-(3-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile (PubChem CID 90636786) has the molecular formula C16H15ClN4O3S and a molecular weight of 378.84 g/mol. Its IUPAC name is 3-[1-(3-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[1-(3-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile
PubChem CID90636786
Molecular FormulaC16H15ClN4O3S
Molecular Weight378.84 g/mol
Exact Mass378.06
IUPAC Name3-[1-(3-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CCC(Oc2nccnc2C#N)C1
InChIInChI=1S/C16H15ClN4O3S/c1-11-13(17)3-2-4-15(11)25(22,23)21-8-5-12(10-21)24-16-14(9-18)19-6-7-20-16/h2-4,6-7,12H,5,8,10H2,1H3
InChIKeyKLXFOGUXQCXYDU-UHFFFAOYSA-N
XLogP2.15
TPSA96.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.84
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(3-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]oxy-3-methoxypyrazine
CID 90637208
3-(1-methylsulfonylpyrrolidin-3-yl)oxypyrazine-2-carbonitrile
CID 91626857
3-[1-(2,4-difluorophenyl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 90636771
3-(1-cyclopropylsulfonylpyrrolidin-3-yl)oxypyrazine-2-carbonitrile
CID 91626871
N-[4-[3-(3-cyanopyrazin-2-yl)oxypyrrolidin-1-yl]sulfonyl-3-methylphenyl]acetamide
CID 90636815
3-[(3S)-1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 100756359
2-[1-(3-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]oxyquinoxaline
CID 126850669
3-[(3R)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 100756332
3-[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]oxypyrazine-2-carbonitrile
CID 100652937
3-[1-(4-pyrrolidin-1-ylsulfonylbenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 90636584
3-chloro-4-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]oxypyridine
CID 119100620
3-[(3R)-1-(2-methylpyridine-3-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 100755756

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The IUPAC name of 3-[1-(3-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile (CID 90636786) is 3-[1-(3-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile.
What is the SMILES notation for 3-[1-(3-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The canonical SMILES for 3-[1-(3-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile is Cc1c(Cl)cccc1S(=O)(=O)N1CCC(Oc2nccnc2C#N)C1.
What is the InChIKey of 3-[1-(3-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The InChIKey is KLXFOGUXQCXYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O3S/c1-11-13(17)3-2-4-15(11)25(22,23)21-8-5-12(10-21)24-16-14(9-18)19-6-7-20-16/h2-4,6-7,12H,5,8,10H2,1H3.
What are the key properties of 3-[1-(3-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
3-[1-(3-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile has a molecular weight of 378.84 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]oxypyrazine-2-carbonitrile is sourced from PubChem (CID 90636786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).