4-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-1-carbonyl]benzonitrile

C18H23N3O3S — CID 91910268

IUPAC4-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-1-carbonyl]benzonitrile
SMILESCS(=O)(=O)N1CCC(C2CCN(C(=O)c3ccc(C#N)cc3)C2)CC1
InChIInChI=1S/C18H23N3O3S/c1-25(23,24)21-10-7-15(8-11-21)17-6-9-20(13-17)18(22)16-4-2-14(12-19)3-5-16/h2-5,15,17H,6-11,13H2,1H3
InChIKeyBDHYIFAFGQWSEI-UHFFFAOYSA-N
MW361.47 g/mol
LogP1.69
Rot. Bonds3

About 4-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-1-carbonyl]benzonitrile

4-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-1-carbonyl]benzonitrile (PubChem CID 91910268) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 4-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-1-carbonyl]benzonitrile
PubChem CID91910268
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name4-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-1-carbonyl]benzonitrile
SMILESCS(=O)(=O)N1CCC(C2CCN(C(=O)c3ccc(C#N)cc3)C2)CC1
InChIInChI=1S/C18H23N3O3S/c1-25(23,24)21-10-7-15(8-11-21)17-6-9-20(13-17)18(22)16-4-2-14(12-19)3-5-16/h2-5,15,17H,6-11,13H2,1H3
InChIKeyBDHYIFAFGQWSEI-UHFFFAOYSA-N
XLogP1.69
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3,4-difluorophenyl)-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone
CID 91910266
1,3-benzodioxol-5-yl-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone
CID 91921413
4-(3-bromopyrrolidine-1-carbonyl)benzonitrile
CID 80677317
4-[3-(chloromethyl)pyrrolidine-1-carbonyl]benzonitrile
CID 63396004
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 8803174
4-[3-(methylamino)piperidine-1-carbonyl]benzonitrile
CID 62534463
(2-methylpyrazol-3-yl)-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone
CID 91921429
methyl (3S)-1-(4-cyanobenzoyl)piperidine-3-carboxylate
CID 78919442
4-(azepane-1-carbonyl)benzonitrile
CID 7964092
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 9295736
2-[1-(4-cyanobenzoyl)piperidin-4-yl]acetic acid
CID 78980423
4-[(3R)-3-(6-methoxypyridazin-3-yl)oxypyrrolidine-1-carbonyl]benzonitrile
CID 100631894

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-1-carbonyl]benzonitrile (CID 91910268) is 4-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-1-carbonyl]benzonitrile is CS(=O)(=O)N1CCC(C2CCN(C(=O)c3ccc(C#N)cc3)C2)CC1.
What is the InChIKey of 4-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-1-carbonyl]benzonitrile?
The InChIKey is BDHYIFAFGQWSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-25(23,24)21-10-7-15(8-11-21)17-6-9-20(13-17)18(22)16-4-2-14(12-19)3-5-16/h2-5,15,17H,6-11,13H2,1H3.
What are the key properties of 4-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-1-carbonyl]benzonitrile?
4-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-1-carbonyl]benzonitrile has a molecular weight of 361.47 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 91910268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).