1-[(3S)-4-methyl-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile

C15H24N4O3S — CID 142544966

IUPAC1-[(3S)-4-methyl-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile
SMILESCC1CCN(S(=O)(=O)N2CC(C#N)C2)C[C@H]1C(=O)N1CCCC1
InChIInChI=1S/C15H24N4O3S/c1-12-4-7-18(23(21,22)19-9-13(8-16)10-19)11-14(12)15(20)17-5-2-3-6-17/h12-14H,2-7,9-11H2,1H3/t12?,14-/m1/s1
InChIKeyJIUULDIASRNTKQ-TYZXPVIJSA-N
MW340.45 g/mol
LogP0.27
Rot. Bonds3

About 1-[(3S)-4-methyl-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile

1-[(3S)-4-methyl-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile (PubChem CID 142544966) has the molecular formula C15H24N4O3S and a molecular weight of 340.45 g/mol. Its IUPAC name is 1-[(3S)-4-methyl-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile.

Molecular Properties

Compound Name1-[(3S)-4-methyl-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile
PubChem CID142544966
Molecular FormulaC15H24N4O3S
Molecular Weight340.45 g/mol
Exact Mass340.16
IUPAC Name1-[(3S)-4-methyl-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile
SMILESCC1CCN(S(=O)(=O)N2CC(C#N)C2)C[C@H]1C(=O)N1CCCC1
InChIInChI=1S/C15H24N4O3S/c1-12-4-7-18(23(21,22)19-9-13(8-16)10-19)11-14(12)15(20)17-5-2-3-6-17/h12-14H,2-7,9-11H2,1H3/t12?,14-/m1/s1
InChIKeyJIUULDIASRNTKQ-TYZXPVIJSA-N
XLogP0.27
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-4-methyl-1-(3-methylpyrrolidin-1-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 122103899
N-[1-(4-methylphenyl)ethyl]formamide;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile;hydroiodide
CID 142545036
N-[(1R)-1-(4-methylphenyl)ethyl]formamide;molecular hydrogen;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile
CID 142544990
[(3S)-1-tert-butyl-4-methylpyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 177166859
piperidin-1-yl-(1-piperidin-1-ylsulfonylpiperidin-4-yl)methanone
CID 3564554
(4-methylpiperidin-1-yl)-(1-pyrrolidin-1-ylsulfonylpiperidin-4-yl)methanone
CID 3690578
[(3S)-1-(3-cyclobutylazetidin-1-yl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 142545227
[1-(2,6-dimethylmorpholin-4-yl)sulfonylpiperidin-3-yl]-morpholin-4-ylmethanone
CID 55511986
N-[(4-methoxy-2-methylphenyl)methyl]formamide;molecular hydrogen;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile
CID 142545250
1-(cyclohexanecarbonyl)azetidine-3-carbonitrile;ethane
CID 177000428
1-(cyclohexanecarbonyl)azetidine-3-carbonitrile
CID 174175540
1-(2-methylpiperidin-1-yl)sulfonylpiperidine-4-carbonitrile
CID 62075705

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-methyl-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile?
The IUPAC name of 1-[(3S)-4-methyl-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile (CID 142544966) is 1-[(3S)-4-methyl-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile.
What is the SMILES notation for 1-[(3S)-4-methyl-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile?
The canonical SMILES for 1-[(3S)-4-methyl-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile is CC1CCN(S(=O)(=O)N2CC(C#N)C2)C[C@H]1C(=O)N1CCCC1.
What is the InChIKey of 1-[(3S)-4-methyl-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile?
The InChIKey is JIUULDIASRNTKQ-TYZXPVIJSA-N. The full InChI is InChI=1S/C15H24N4O3S/c1-12-4-7-18(23(21,22)19-9-13(8-16)10-19)11-14(12)15(20)17-5-2-3-6-17/h12-14H,2-7,9-11H2,1H3/t12?,14-/m1/s1.
What are the key properties of 1-[(3S)-4-methyl-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile?
1-[(3S)-4-methyl-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile has a molecular weight of 340.45 g/mol, XLogP of 0.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-methyl-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile is sourced from PubChem (CID 142544966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).