4-chloro-2-[(3R)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile

C17H16ClN3O3S — CID 129333956

IUPAC4-chloro-2-[(3R)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESCc1ccc(O[C@@H]2CCN(S(=O)(=O)c3cc(Cl)ccc3C#N)C2)cn1
InChIInChI=1S/C17H16ClN3O3S/c1-12-2-5-15(10-20-12)24-16-6-7-21(11-16)25(22,23)17-8-14(18)4-3-13(17)9-19/h2-5,8,10,16H,6-7,11H2,1H3/t16-/m1/s1
InChIKeyMZAJUISBEOJUIJ-MRXNPFEDSA-N
MW377.85 g/mol
LogP2.76
Rot. Bonds4

About 4-chloro-2-[(3R)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile

4-chloro-2-[(3R)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile (PubChem CID 129333956) has the molecular formula C17H16ClN3O3S and a molecular weight of 377.85 g/mol. Its IUPAC name is 4-chloro-2-[(3R)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-chloro-2-[(3R)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile
PubChem CID129333956
Molecular FormulaC17H16ClN3O3S
Molecular Weight377.85 g/mol
Exact Mass377.06
IUPAC Name4-chloro-2-[(3R)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESCc1ccc(O[C@@H]2CCN(S(=O)(=O)c3cc(Cl)ccc3C#N)C2)cn1
InChIInChI=1S/C17H16ClN3O3S/c1-12-2-5-15(10-20-12)24-16-6-7-21(11-16)25(22,23)17-8-14(18)4-3-13(17)9-19/h2-5,8,10,16H,6-7,11H2,1H3/t16-/m1/s1
InChIKeyMZAJUISBEOJUIJ-MRXNPFEDSA-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

2-fluoro-6-[(3R)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile
CID 129335781
2-[1-(2,5-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxy-4,6-dimethylpyrimidine
CID 121017608
2-[3-(aminomethyl)-4-methylpiperidin-1-yl]sulfonyl-4-chlorobenzonitrile
CID 114960756
2-[(3S)-1-(2,5-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxy-4,6-dimethylpyrimidine
CID 129355041
1-[[(3R)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylmethyl]cyclopropane-1-carbonitrile
CID 129333815
6-[(3S)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonyl-3H-2-benzofuran-1-one
CID 129339619
5-chloro-3-[(3S)-3-[(2-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylpyridin-2-amine
CID 129328651
5-[1-[(6-ethoxy-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]oxy-2-methylpyridine
CID 129004923
3-[1-(5-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]oxypyridazine
CID 90638526
2-[1-(5-chloro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-3-methoxypyrazine
CID 90637251
6-[3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 129004903
2-methyl-5-[(3S)-1-methylpyrrolidin-3-yl]oxypyridine
CID 153376594

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3R)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-chloro-2-[(3R)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile (CID 129333956) is 4-chloro-2-[(3R)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-chloro-2-[(3R)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-chloro-2-[(3R)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile is Cc1ccc(O[C@@H]2CCN(S(=O)(=O)c3cc(Cl)ccc3C#N)C2)cn1.
What is the InChIKey of 4-chloro-2-[(3R)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile?
The InChIKey is MZAJUISBEOJUIJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H16ClN3O3S/c1-12-2-5-15(10-20-12)24-16-6-7-21(11-16)25(22,23)17-8-14(18)4-3-13(17)9-19/h2-5,8,10,16H,6-7,11H2,1H3/t16-/m1/s1.
What are the key properties of 4-chloro-2-[(3R)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile?
4-chloro-2-[(3R)-3-[(6-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 4-chloro-2-[(3R)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 129333956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).