4-[4-[(3R,4S)-3-methoxy-2-oxo-4-pyridin-4-ylazetidin-1-yl]piperidin-1-yl]sulfonylbenzonitrile

C21H22N4O4S — CID 91911544

IUPAC4-[4-[(3R,4S)-3-methoxy-2-oxo-4-pyridin-4-ylazetidin-1-yl]piperidin-1-yl]sulfonylbenzonitrile
SMILESCO[C@H]1C(=O)N(C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)[C@H]1c1ccncc1
InChIInChI=1S/C21H22N4O4S/c1-29-20-19(16-6-10-23-11-7-16)25(21(20)26)17-8-12-24(13-9-17)30(27,28)18-4-2-15(14-22)3-5-18/h2-7,10-11,17,19-20H,8-9,12-13H2,1H3/t19-,20+/m0/s1
InChIKeyDUIJISXHLNBVNV-VQTJNVASSA-N
MW426.50 g/mol
LogP1.70
Rot. Bonds5

About 4-[4-[(3R,4S)-3-methoxy-2-oxo-4-pyridin-4-ylazetidin-1-yl]piperidin-1-yl]sulfonylbenzonitrile

4-[4-[(3R,4S)-3-methoxy-2-oxo-4-pyridin-4-ylazetidin-1-yl]piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 91911544) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 4-[4-[(3R,4S)-3-methoxy-2-oxo-4-pyridin-4-ylazetidin-1-yl]piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-[(3R,4S)-3-methoxy-2-oxo-4-pyridin-4-ylazetidin-1-yl]piperidin-1-yl]sulfonylbenzonitrile
PubChem CID91911544
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name4-[4-[(3R,4S)-3-methoxy-2-oxo-4-pyridin-4-ylazetidin-1-yl]piperidin-1-yl]sulfonylbenzonitrile
SMILESCO[C@H]1C(=O)N(C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)[C@H]1c1ccncc1
InChIInChI=1S/C21H22N4O4S/c1-29-20-19(16-6-10-23-11-7-16)25(21(20)26)17-8-12-24(13-9-17)30(27,28)18-4-2-15(14-22)3-5-18/h2-7,10-11,17,19-20H,8-9,12-13H2,1H3/t19-,20+/m0/s1
InChIKeyDUIJISXHLNBVNV-VQTJNVASSA-N
XLogP1.70
TPSA103.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3R,4S)-3-methoxy-2-oxo-4-pyridin-4-ylazetidin-1-yl]piperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-[(3R,4S)-3-methoxy-2-oxo-4-pyridin-4-ylazetidin-1-yl]piperidin-1-yl]sulfonylbenzonitrile (CID 91911544) is 4-[4-[(3R,4S)-3-methoxy-2-oxo-4-pyridin-4-ylazetidin-1-yl]piperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-[(3R,4S)-3-methoxy-2-oxo-4-pyridin-4-ylazetidin-1-yl]piperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-[(3R,4S)-3-methoxy-2-oxo-4-pyridin-4-ylazetidin-1-yl]piperidin-1-yl]sulfonylbenzonitrile is CO[C@H]1C(=O)N(C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)[C@H]1c1ccncc1.
What is the InChIKey of 4-[4-[(3R,4S)-3-methoxy-2-oxo-4-pyridin-4-ylazetidin-1-yl]piperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is DUIJISXHLNBVNV-VQTJNVASSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-29-20-19(16-6-10-23-11-7-16)25(21(20)26)17-8-12-24(13-9-17)30(27,28)18-4-2-15(14-22)3-5-18/h2-7,10-11,17,19-20H,8-9,12-13H2,1H3/t19-,20+/m0/s1.
What are the key properties of 4-[4-[(3R,4S)-3-methoxy-2-oxo-4-pyridin-4-ylazetidin-1-yl]piperidin-1-yl]sulfonylbenzonitrile?
4-[4-[(3R,4S)-3-methoxy-2-oxo-4-pyridin-4-ylazetidin-1-yl]piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 426.50 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3R,4S)-3-methoxy-2-oxo-4-pyridin-4-ylazetidin-1-yl]piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 91911544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).