4-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]sulfonylbenzonitrile

C18H25N3O3S — CID 47813972

IUPAC4-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESCC1CN(CC2CCCN2S(=O)(=O)c2ccc(C#N)cc2)CC(C)O1
InChIInChI=1S/C18H25N3O3S/c1-14-11-20(12-15(2)24-14)13-17-4-3-9-21(17)25(22,23)18-7-5-16(10-19)6-8-18/h5-8,14-15,17H,3-4,9,11-13H2,1-2H3
InChIKeyQTEGICJDCPGGAL-UHFFFAOYSA-N
MW363.48 g/mol
LogP1.82
Rot. Bonds4

About 4-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]sulfonylbenzonitrile

4-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]sulfonylbenzonitrile (PubChem CID 47813972) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is 4-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]sulfonylbenzonitrile
PubChem CID47813972
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC Name4-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESCC1CN(CC2CCCN2S(=O)(=O)c2ccc(C#N)cc2)CC(C)O1
InChIInChI=1S/C18H25N3O3S/c1-14-11-20(12-15(2)24-14)13-17-4-3-9-21(17)25(22,23)18-7-5-16(10-19)6-8-18/h5-8,14-15,17H,3-4,9,11-13H2,1-2H3
InChIKeyQTEGICJDCPGGAL-UHFFFAOYSA-N
XLogP1.82
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]sulfonylbenzonitrile (CID 47813972) is 4-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]sulfonylbenzonitrile is CC1CN(CC2CCCN2S(=O)(=O)c2ccc(C#N)cc2)CC(C)O1.
What is the InChIKey of 4-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]sulfonylbenzonitrile?
The InChIKey is QTEGICJDCPGGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-14-11-20(12-15(2)24-14)13-17-4-3-9-21(17)25(22,23)18-7-5-16(10-19)6-8-18/h5-8,14-15,17H,3-4,9,11-13H2,1-2H3.
What are the key properties of 4-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]sulfonylbenzonitrile?
4-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]sulfonylbenzonitrile has a molecular weight of 363.48 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 47813972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).