4-[(2S,4S)-2-(morpholine-4-carbonyl)-4-pyridin-3-yloxypyrrolidin-1-yl]sulfonylbenzonitrile

C21H22N4O5S — CID 110198712

IUPAC4-[(2S,4S)-2-(morpholine-4-carbonyl)-4-pyridin-3-yloxypyrrolidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2C[C@@H](Oc3cccnc3)C[C@H]2C(=O)N2CCOCC2)cc1
InChIInChI=1S/C21H22N4O5S/c22-13-16-3-5-19(6-4-16)31(27,28)25-15-18(30-17-2-1-7-23-14-17)12-20(25)21(26)24-8-10-29-11-9-24/h1-7,14,18,20H,8-12,15H2/t18-,20-/m0/s1
InChIKeyRRCQZJMSPUXWFA-ICSRJNTNSA-N
MW442.50 g/mol
LogP1.02
Rot. Bonds5

About 4-[(2S,4S)-2-(morpholine-4-carbonyl)-4-pyridin-3-yloxypyrrolidin-1-yl]sulfonylbenzonitrile

4-[(2S,4S)-2-(morpholine-4-carbonyl)-4-pyridin-3-yloxypyrrolidin-1-yl]sulfonylbenzonitrile (PubChem CID 110198712) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is 4-[(2S,4S)-2-(morpholine-4-carbonyl)-4-pyridin-3-yloxypyrrolidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[(2S,4S)-2-(morpholine-4-carbonyl)-4-pyridin-3-yloxypyrrolidin-1-yl]sulfonylbenzonitrile
PubChem CID110198712
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Name4-[(2S,4S)-2-(morpholine-4-carbonyl)-4-pyridin-3-yloxypyrrolidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2C[C@@H](Oc3cccnc3)C[C@H]2C(=O)N2CCOCC2)cc1
InChIInChI=1S/C21H22N4O5S/c22-13-16-3-5-19(6-4-16)31(27,28)25-15-18(30-17-2-1-7-23-14-17)12-20(25)21(26)24-8-10-29-11-9-24/h1-7,14,18,20H,8-12,15H2/t18-,20-/m0/s1
InChIKeyRRCQZJMSPUXWFA-ICSRJNTNSA-N
XLogP1.02
TPSA112.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4S)-2-(morpholine-4-carbonyl)-4-pyridin-3-yloxypyrrolidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[(2S,4S)-2-(morpholine-4-carbonyl)-4-pyridin-3-yloxypyrrolidin-1-yl]sulfonylbenzonitrile (CID 110198712) is 4-[(2S,4S)-2-(morpholine-4-carbonyl)-4-pyridin-3-yloxypyrrolidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[(2S,4S)-2-(morpholine-4-carbonyl)-4-pyridin-3-yloxypyrrolidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[(2S,4S)-2-(morpholine-4-carbonyl)-4-pyridin-3-yloxypyrrolidin-1-yl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)N2C[C@@H](Oc3cccnc3)C[C@H]2C(=O)N2CCOCC2)cc1.
What is the InChIKey of 4-[(2S,4S)-2-(morpholine-4-carbonyl)-4-pyridin-3-yloxypyrrolidin-1-yl]sulfonylbenzonitrile?
The InChIKey is RRCQZJMSPUXWFA-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H22N4O5S/c22-13-16-3-5-19(6-4-16)31(27,28)25-15-18(30-17-2-1-7-23-14-17)12-20(25)21(26)24-8-10-29-11-9-24/h1-7,14,18,20H,8-12,15H2/t18-,20-/m0/s1.
What are the key properties of 4-[(2S,4S)-2-(morpholine-4-carbonyl)-4-pyridin-3-yloxypyrrolidin-1-yl]sulfonylbenzonitrile?
4-[(2S,4S)-2-(morpholine-4-carbonyl)-4-pyridin-3-yloxypyrrolidin-1-yl]sulfonylbenzonitrile has a molecular weight of 442.50 g/mol, XLogP of 1.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4S)-2-(morpholine-4-carbonyl)-4-pyridin-3-yloxypyrrolidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 110198712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).